3D structure for 7,8-dihydroxy-4-phenyl-2H-chromen-2-one (DB08049)

5413034
  -OEChem-10051721133D

29 31  0     0  0  0  0  0  0999 V2000
    1.7994   -1.8221   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -0.4030   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    2.3684    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -3.8255    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    0.2442   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.5462   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.4160   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.0134   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    1.6453    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -1.8856   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.2736   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.6651    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    2.3501    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.2392   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.2371    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -2.6001    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403    0.7461   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.7441    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.9986    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    2.2137    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -2.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    3.4369    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.0484   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.0448    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    0.9446   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451    0.9410    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    1.3936    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    0.2454   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    3.3195    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08049

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H

> <INCHI_KEY>
JRVIIPJSVKTPBK-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.2375

> <EXACT_MASS>
254.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10526154355556908

> <JCHEM_AVERAGE_POLARIZABILITY>
25.35998712877646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dihydroxy-4-phenyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.2594275496666665

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05228592322753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.929430930140937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.685478572852542

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
79.0631

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 7,8-dihydroxy-4-phenyl-2H-chromen-2-one (DB08049)

Structure for 7,8-dihydroxy-4-phenyl-2H-chromen-2-one (DB08049)