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Showing NP-Card for Quindoxin (NP0337800)

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Record Information
Version2.0
Created at2024-09-11 12:31:47 UTC
Updated at2024-09-11 12:31:48 UTC
NP-MRD IDNP0337800
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuindoxin
DescriptionQuindoxin, also known as ici-8173quindoxin or bayo N-ox, belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Quindoxin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337800 (Quindoxin)


  Mrv0541 05061306482D          

 12 13  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
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3D MOL for NP0337800 (Quindoxin)

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3D SDF for NP0337800 (Quindoxin)

  Mrv0541 05061306482D          

 12 13  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=N1=CC=N(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

> <INCHI_KEY>
CKIHZSGJPSDCNC-UHFFFAOYSA-N

> <FORMULA>
C8H6N2O2

> <MOLECULAR_WEIGHT>
162.1454

> <EXACT_MASS>
162.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.011700216217303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1λ⁵,4λ⁵-quinoxaline-1,4-dione

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.8989599613333333

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.372155268346539

> <JCHEM_POLAR_SURFACE_AREA>
50.92

> <JCHEM_REFRACTIVITY>
45.2654

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quindoxin

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337800 (Quindoxin)
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PDB for NP0337800 (Quindoxin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    5    7   11                                                  
CONECT   10    6    8   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337800 (Quindoxin)
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SMILES for NP0337800 (Quindoxin)
O=N1=CC=N(=O)C2=CC=CC=C12
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INCHI for NP0337800 (Quindoxin)
InChI=1S/C8H6N2O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
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Synonyms
ValueSource
ICI-8173quindoxinHMDB
1,4-DihydroxyquinoxalineHMDB
Bayo N-oxHMDB
CelbarHMDB
ChindoxinHMDB
Chinoxalin-1,4-dioxidHMDB
GrofasHMDB
ICI 8173HMDB
Quindoxin, ban, innHMDB
QuindoxinaHMDB
QuindoxineHMDB
QuindoxinumHMDB
Quinoxaline 1, 4-di-N-oxideHMDB
Quinoxaline 1,4-di-N-oxideHMDB
Quinoxaline 1,4-dioxideHMDB
Quinoxaline di-N-oxideHMDB
Quinoxaline dioxideHMDB
Quinoxaline, 1,4-dioxideHMDB
Quinoxaline-1,4-dioxide copper(II) saltHMDB
Quinoxaline-di-N-oxideHMDB
RD 2579HMDB
Quindoxin ion (1+)MeSH
QuindoxinMeSH
Quindoxin hydrideMeSH
Quindoxin ion (1-)MeSH
Chemical FormulaC8H6N2O2
Average Mass162.1454 Da
Monoisotopic Mass162.04293 Da
IUPAC Name1λ⁵,4λ⁵-quinoxaline-1,4-dione
Traditional Namequindoxin
CAS Registry NumberNot Available
SMILES
O=N1=CC=N(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C8H6N2O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChI KeyCKIHZSGJPSDCNC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazanaphthalenes  
Sub ClassBenzodiazines  
Direct ParentQuinoxalines  
Alternative Parents
Substituents
  • Quinoxaline
    • 

  • Benzenoid
    • 

  • Pyrazinium
    • 

  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP-0.59ALOGPS
logP-0.9ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.27 m³·mol⁻¹ChemAxon
Polarizability15.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032927  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010912  
KNApSAcK IDNot Available
Chemspider ID65059  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72073  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available