NP-MRD: Showing NP-Card for 2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid (NP0186764)

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Record Information

Version

2.0

Created at

2022-09-04 02:43:46 UTC

Updated at

2022-09-04 02:43:46 UTC

NP-MRD ID

NP0186764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid

Description

(2-Chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)phosphonic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on (2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)phosphonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204432D          

 53 56  0  0  0  0            999 V2000
   -1.6963   -4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -4.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -4.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -4.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    0.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -3.4933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -3.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -4.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -5.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -5.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -6.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -6.9356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -7.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -7.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -6.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -6.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 32 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 42 53  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
    0.4362   -2.1025   -2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.6112   -1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -1.7740   -0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4510   -1.7403    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -1.8600    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -1.5882   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -2.3346   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2336   -3.7935   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.7516   -1.7620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2060   -2.6689   -2.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -1.3222   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -0.3360   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -0.0307   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.5606    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    1.9364    0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7299    2.0437    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776    3.0184    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    4.2408   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    3.0527    0.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.2201    1.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3018    1.5709    2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    2.9697    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    4.1963    2.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.4271    2.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    2.8007    3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.5570    1.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3520    2.1974    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    3.3523   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    4.6737    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    5.3946    1.5100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    5.3516   -0.9691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    4.5401   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    4.7720   -3.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    3.7411   -4.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    2.4777   -3.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    2.2725   -2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    3.2980   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.3744    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.7166    3.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -0.7247    1.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.8768    0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1908   -2.5687    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -3.0367   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -3.6661   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027   -3.8748    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -4.5089   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -4.8916    0.9742 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6593   -5.8799    2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8521   -3.5542    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -5.6984    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -3.3899    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022   -3.5906    2.8097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0508   -2.7524    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -2.8081   -3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3694   -3.9435    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919   -6.0104    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -2.4004    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 41  1  0
 41 40  1  0
 40 38  2  0
 38 39  1  0
 38 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  2  0
 22 20  1  0
 20 21  1  0
 20 19  1  0
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  8 60  1  0
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 43 94  1  0
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 53 98  1  0
M  END


  Mrv1652309042204432D          

 53 56  0  0  0  0            999 V2000
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   -1.1443   -4.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9513   -4.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -4.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8201   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4190   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8050   -0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3609   -0.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -3.4933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -3.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -4.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -5.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -5.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -6.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -6.9356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -7.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -7.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -6.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -6.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 32 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 42 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(N=C(O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)C(C)OC1=O)C1=CC=C(OP(O)(O)=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H45Cl2N4O10P/c1-18-14-19(2)22(5)51-36(46)31(50-7)30(23-12-13-29(26(37)16-23)52-53(47,48)49)41-34(44)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(45)21(4)39-33(43)20(3)15-18/h8-14,16,19-22,28,30-31,40H,15,17H2,1-7H3,(H,39,43)(H,41,44)(H2,47,48,49)

> <INCHI_KEY>
DDAIRXLBIPWGAO-UHFFFAOYSA-N

> <FORMULA>
C36H45Cl2N4O10P

> <MOLECULAR_WEIGHT>
795.65

> <EXACT_MASS>
794.2250361

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.89913029791018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)phosphonic acid

> <JCHEM_LOGP>
3.9636915508398753

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.493468240901054

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6034118799519517

> <JCHEM_PKA_STRONGEST_BASIC>
4.9686928481154675

> <JCHEM_POLAR_SURFACE_AREA>
203.56999999999996

> <JCHEM_REFRACTIVITY>
199.55459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.166  -9.057   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.136  -7.912   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.612  -6.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.642  -7.592   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.118  -9.057   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.149  -7.272   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.625  -5.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.131  -5.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.594  -4.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.088  -4.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.070  -3.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.040  -2.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.533  -2.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.515  -0.589   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.485   0.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.961   2.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.979   0.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.503  -1.229   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.948   1.380   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.558   1.059   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.589   2.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.034  -0.405   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.540  -0.725   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.004  -1.550   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.403  -2.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.479  -3.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.986  -3.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.462  -4.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.557  -6.045   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       0.092  -6.521   0.000  0.00  0.00          Cl+0
HETATM   31  N   UNK     0       2.462  -7.291   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.926  -6.815   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.260  -7.585   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.594  -6.815   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.594  -5.275   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.260  -4.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.926  -5.275   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.551  -4.159   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.057  -3.839   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -0.075  -5.623   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.106  -6.768   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.630  -8.232   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.877  -8.553   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.353 -10.017   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.322 -11.162   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.798 -12.626   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0       2.304 -12.947   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0       3.811 -13.267   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.984 -14.453   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.625 -11.440   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.184 -10.842   0.000  0.00  0.00           C+0
HETATM   52 Cl   UNK     0      -2.215 -11.986   0.000  0.00  0.00          Cl+0
HETATM   53  C   UNK     0      -1.660  -9.377   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   32                                                  
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   42                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2-Chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)phosphonate	Generator

Chemical Formula

C₃₆H₄₅Cl₂N₄O₁₀P

Average Mass

795.6500 Da

Monoisotopic Mass

794.22504 Da

IUPAC Name

(2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)phosphonic acid

Traditional Name

2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COC1C(N=C(O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)C(C)OC1=O)C1=CC=C(OP(O)(O)=O)C(Cl)=C1

InChI Identifier

InChI=1S/C36H45Cl2N4O10P/c1-18-14-19(2)22(5)51-36(46)31(50-7)30(23-12-13-29(26(37)16-23)52-53(47,48)49)41-34(44)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(45)21(4)39-33(43)20(3)15-18/h8-14,16,19-22,28,30-31,40H,15,17H2,1-7H3,(H,39,43)(H,41,44)(H2,47,48,49)

InChI Key

DDAIRXLBIPWGAO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Macrolactam
Phenyl phosphate
Aryl phosphate
Aryl phosphomonoester
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Phenoxy compound
Halobenzene
Chlorobenzene
Benzenoid
Substituted pyrrole
Phosphoric acid ester
Organic phosphoric acid derivative
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.96	ChemAxon
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	199.55 m³·mol⁻¹	ChemAxon
Polarizability	77.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163021940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid (NP0186764)

MOL for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

3D MOL for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

3D SDF for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

3D-SDF for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

PDB for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

3D PDB for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

SMILES for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

INCHI for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

Structure for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)

3D Structure for NP0186764 (2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxyphosphonic acid)