Np mrd loader

Showing NP-Card for 8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one (NP0160670)

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Record Information
Version2.0
Created at2022-09-02 18:40:25 UTC
Updated at2022-09-02 18:40:26 UTC
NP-MRD IDNP0160670
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)


  Mrv1652309022220402D          

 23 27  0  0  0  0            999 V2000
    3.5724   -1.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -2.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
Download

3D MOL for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)

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3D SDF for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)

  Mrv1652309022220402D          

 23 27  0  0  0  0            999 V2000
    3.5724   -1.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -2.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N=C1C2=C3C(=CC=N2)C2=CC=CC=C2N=C3C2=C1C(=O)CCN2

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N4O/c19-15-14-12(23)6-8-21-17(14)18-13-10(5-7-20-16(13)15)9-3-1-2-4-11(9)22-18/h1-5,7,19,21H,6,8H2

> <INCHI_KEY>
BCSTZWWDLXOTAE-UHFFFAOYSA-N

> <FORMULA>
C18H12N4O

> <MOLECULAR_WEIGHT>
300.321

> <EXACT_MASS>
300.101111022

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.5913410686816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-imino-3,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2(7),9(21),10,12,14,16,18-octaen-6-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.5279635963333331

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.915302793604067

> <JCHEM_PKA_STRONGEST_BASIC>
8.62980893782183

> <JCHEM_POLAR_SURFACE_AREA>
78.73

> <JCHEM_REFRACTIVITY>
96.8517

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-imino-3,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2(7),9(21),10,12,14,16,18-octaen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)
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PDB for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0       6.668  -3.304   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.677  -2.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.172  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.181   0.479   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.677   1.934   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.164   2.225   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.156   1.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.660  -0.394   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.652  -1.558   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.693   0.188   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.701   1.352   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.213   1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.221   2.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.734   1.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.238   0.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.230  -0.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.717  -0.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.709  -1.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.213  -3.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.205  -4.178   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.693  -3.887   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.189  -2.431   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.197  -1.267   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22   10   18                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

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3D PDB for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)
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SMILES for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)
N=C1C2=C3C(=CC=N2)C2=CC=CC=C2N=C3C2=C1C(=O)CCN2
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INCHI for NP0160670 (8-imino-3,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),9,11,13(21),14(19),15,17-octaen-6-one)
InChI=1S/C18H12N4O/c19-15-14-12(23)6-8-21-17(14)18-13-10(5-7-20-16(13)15)9-3-1-2-4-11(9)22-18/h1-5,7,19,21H,6,8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H12N4O
Average Mass300.3210 Da
Monoisotopic Mass300.10111 Da
IUPAC Name8-imino-3,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2(7),9(21),10,12,14,16,18-octaen-6-one
Traditional Name8-imino-3,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2(7),9(21),10,12,14,16,18-octaen-6-one
CAS Registry NumberNot Available
SMILES
N=C1C2=C3C(=CC=N2)C2=CC=CC=C2N=C3C2=C1C(=O)CCN2
InChI Identifier
InChI=1S/C18H12N4O/c19-15-14-12(23)6-8-21-17(14)18-13-10(5-7-20-16(13)15)9-3-1-2-4-11(9)22-18/h1-5,7,19,21H,6,8H2
InChI KeyBCSTZWWDLXOTAE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.64ALOGPS
logP1.53ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)15.92ChemAxon
pKa (Strongest Basic)8.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.73 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity96.85 m³·mol⁻¹ChemAxon
Polarizability31.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]