3D structure for Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] (DB04392)

17753965
  -OEChem-10051720343D

37 40  0     1  0  0  0  0  0999 V2000
   -3.1914   -1.4689   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -1.3526    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    1.0182    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    2.2480   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.7681   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.9743    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.2255   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.8270    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1072    0.1315    0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0136    0.2877    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.1493   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.7717   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.1416    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.4967    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.7907   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.3715   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.4320    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    1.5628    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    1.6656   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.1949   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -0.8037    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489    1.7461    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.3003   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    0.8683   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    0.0666   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.9214   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.6586   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -1.4701    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.6493    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.2602    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052    2.6309   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -0.8785   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -1.7627    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513    2.5743    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    1.9785   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803    1.0128   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607   -0.2149   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04392

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@@]2([H])C(=O)OC3=C(C=CC=C3)C2=O)C(=O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

> <INCHI_KEY>
HIZKPJUTKKJDGA-BETUJISGSA-N

> <FORMULA>
C19H12O6

> <MOLECULAR_WEIGHT>
336.295

> <EXACT_MASS>
336.063388116

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016966537303662636

> <JCHEM_AVERAGE_POLARIZABILITY>
32.797091132720745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(3S)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2,4-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.6851349276666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.741179055754765

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826898517821563

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903580707633729

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
85.333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] (DB04392)

Structure for Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] (DB04392)