3D structure for 1,8-Di-Hydroxy-4-Nitro-Anthraquinone (DB03035)

4634231
  -OEChem-10051720073D

28 30  0     0  0  0  0  0  0999 V2000
    0.6545   -2.4219   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    2.4530    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    3.5992   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.4638    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -1.9882    1.0986 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3941   -1.9891   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -1.4588    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.0794   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    1.1899   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.1411   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.2913   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    1.3400   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.2080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    2.3306   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.2568    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -2.2816   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.9313    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    2.1978    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -0.8823    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -2.1489    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -3.2815   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.8509    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    3.0786    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -0.7906    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -3.0342    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    3.5872   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.1900    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB03035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RIYCICFDXLNQPV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC(=C1C2=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H

> <INCHI_KEY>
RIYCICFDXLNQPV-UHFFFAOYSA-N

> <FORMULA>
C14H7NO6

> <MOLECULAR_WEIGHT>
285.2085

> <EXACT_MASS>
285.027336961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1675567953733959

> <JCHEM_AVERAGE_POLARIZABILITY>
25.660820025952802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
3.5515596206666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.477861248713341

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.991997934519236

> <JCHEM_PKA_STRONGEST_BASIC>
-6.397540221717922

> <JCHEM_POLAR_SURFACE_AREA>
117.74000000000001

> <JCHEM_REFRACTIVITY>
71.4333

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1,8-Di-Hydroxy-4-Nitro-Anthraquinone (DB03035)

Structure for 1,8-Di-Hydroxy-4-Nitro-Anthraquinone (DB03035)