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Showing NP-Card for SQ 30957 (NP0061950)

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Record Information
Version2.0
Created at2022-04-28 06:38:29 UTC
Updated at2022-04-28 06:38:29 UTC
NP-MRD IDNP0061950
Secondary Accession NumbersNone
Natural Product Identification
Common NameSQ 30957
Description4-Diazo-3-methoxy-2,5-cyclohexadien-1-one belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group. SQ 30957 is found in Penicillium funiculosum ATCC 20783 and Talaromyces funiculosus. SQ 30957 was first documented in 1986 (PMID: 3759656). Based on a literature review very few articles have been published on 4-Diazo-3-methoxy-2,5-cyclohexadien-1-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0061950 (SQ 30957)


  Mrv1652304282208382D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
Download

3D MOL for NP0061950 (SQ 30957)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7927   -0.0519   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.7251   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.2278   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.9721    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -1.4890    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.6239    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.7023    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.4923   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.0427   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    2.1917   -0.9107 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4150    3.4232   -0.8686 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.8853   -0.5975    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.7252   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.6468   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.5494    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -1.1248    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    1.0866   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  9  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
M  CHG  2  10   1  11  -1
M  END
Download

3D SDF for NP0061950 (SQ 30957)


  Mrv1652304282208382D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0061950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C=CC1=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O2/c1-11-7-4-5(10)2-3-6(7)9-8/h2-4H,1H3

> <INCHI_KEY>
JGURBIRPPYXGNF-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O2

> <MOLECULAR_WEIGHT>
150.137

> <EXACT_MASS>
150.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.82826576640433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(-lambda5-diazynylidene)-3-methoxycyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.8900571128759456

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.860402169065942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.985089548383161

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
40.4474

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(-lambda5-diazynylidene)-3-methoxycyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0061950 (SQ 30957)

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PDB for NP0061950 (SQ 30957)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    9  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N-1
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0061950 (SQ 30957)
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SMILES for NP0061950 (SQ 30957)
COC1=CC(=O)C=CC1=[N+]=[N-]
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INCHI for NP0061950 (SQ 30957)
InChI=1S/C7H6N2O2/c1-11-7-4-5(10)2-3-6(7)9-8/h2-4H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H6N2O2
Average Mass150.1370 Da
Monoisotopic Mass150.04293 Da
IUPAC Name4-(-lambda5-diazynylidene)-3-methoxycyclohexa-2,5-dien-1-one
Traditional Name4-(-lambda5-diazynylidene)-3-methoxycyclohexa-2,5-dien-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC(=O)C=CC1=[N+]=[N-]
InChI Identifier
InChI=1S/C7H6N2O2/c1-11-7-4-5(10)2-3-6(7)9-8/h2-4H,1H3
InChI KeyJGURBIRPPYXGNF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Penicillium funiculosum ATCC 20783Fungi
Talaromyces funiculosusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassAniline and substituted anilines  
Direct ParentMethoxyanilines  
Alternative Parents
Substituents
  • Methoxyaniline
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • Phenoxide
    • 

  • Organic diazonium salt
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.08ALOGPS
logP-0.89ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.86ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.45 m³·mol⁻¹ChemAxon
Polarizability13.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00017789  
Chemspider ID114129  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound128791  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Singh PD, Johnson JH, Aklonis CA, O'Sullivan J: SQ 30,957, a new antibiotic produced by Penicillium funiculosum. Taxonomy, fermentation, isolation, structure determination, synthesis and antibacterial activity. J Antibiot (Tokyo). 1986 Aug;39(8):1054-8. doi: 10.7164/antibiotics.39.1054. [PubMed:3759656  ]