3D structure for 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE (DB07802)

5795340
  -OEChem-10051721093D

21 22  0     0  0  0  0  0  0999 V2000
    2.3903   -2.5460    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.2445    0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.5003   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.0398   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.8954   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    1.1402   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -0.4171   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.9141    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.7347    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.0844   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    2.5839   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.6144    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.2902    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -1.3200    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.9638    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    3.1000    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    2.7182   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    3.1000   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    2.4317    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    0.8833   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(Br)C(=O)OC2=C(Br)C(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

> <INCHI_KEY>
MSOLROYRAHCJNK-UHFFFAOYSA-N

> <FORMULA>
C10H6Br2O3

> <MOLECULAR_WEIGHT>
333.961

> <EXACT_MASS>
331.868369352

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8220716463309318

> <JCHEM_AVERAGE_POLARIZABILITY>
24.130357920542153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3734351229999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3353354909168464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.262857935188574

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
63.04360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-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 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE (DB07802)

Structure for 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE (DB07802)