3D structure for 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid (DB02636)

1941
  -OEChem-10051719593D

37 40  0     0  0  0  0  0  0999 V2000
    0.6879    3.3982   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    3.2679   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.6091    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    0.6754    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -1.9124    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.1258   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -3.3521   -1.0201 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.3021    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -2.7834    0.0727 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2895    0.9516    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.2820    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.9264    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    2.0983   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -0.3283    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -1.4893    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.3172   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    2.0408   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -1.5126    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.8485   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    2.0732    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.4021    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    4.1240   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.7486    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.9875    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.5209   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -2.2032   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -2.4781    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.8320   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    3.0755    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    4.7828    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    4.7414   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    2.9028    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    1.5759    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -3.2023   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -2.2997   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -1.6133   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -2.7201    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 33  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 24  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB02636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)

> <INCHI_KEY>
UCLGCTLOEZZSLA-UHFFFAOYSA-N

> <FORMULA>
C17H11NO8

> <MOLECULAR_WEIGHT>
357.2711

> <EXACT_MASS>
357.048466333

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017613472884717

> <JCHEM_AVERAGE_POLARIZABILITY>
33.462766336781094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.711763307000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.719613349244343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1529027250244175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538720836977815

> <JCHEM_POLAR_SURFACE_AREA>
128.36

> <JCHEM_REFRACTIVITY>
86.74609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-02 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 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid (DB02636)

Structure for 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid (DB02636)