3D structure for 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone (DB01838)

128600
  -OEChem-10051719433D

32 34  0     0  0  0  0  0  0999 V2000
   -4.4800    0.4523   -2.8682 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.4510    2.8755 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.8783   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -2.7444    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752    0.7823    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    0.6462    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -0.3000   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -1.5405   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4032    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    0.8056   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.0540   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.6587    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.4176    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -2.8373   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.0107   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    0.0627    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.0645   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.7884    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    2.0008   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.2994   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    0.2976    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663    0.4159    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -1.3548    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -3.4297    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -3.4193   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -2.7043   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    2.9590   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -0.0293    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -0.0265   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    2.9452   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    1.7010    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    0.6989   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OC2=CC=C(O)C=C2C1=O)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3

> <INCHI_KEY>
GKDYOXMZSXVKPP-UHFFFAOYSA-N

> <FORMULA>
C16H10Br2O4

> <MOLECULAR_WEIGHT>
426.056

> <EXACT_MASS>
423.894584102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9151944787237366

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72356964569805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.2933101953333335

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.127617586386384

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.006791707528239

> <JCHEM_PKA_STRONGEST_BASIC>
-5.354883059158754

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
90.53569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-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 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone (DB01838)

Structure for 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone (DB01838)