3D structure for 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE (DB07775)

5288217
  -OEChem-10051721083D

31 33  0     0  0  0  0  0  0999 V2000
   -4.7113    0.1404    2.7145 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    1.2487   -2.9001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.5059    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -1.7381   -0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.7416   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.9611    0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -1.1981    2.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    1.2278   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.5196   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.6667    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.8418   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -1.5688   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.4097   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.7208   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -0.5822   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    1.8507    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.6106    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.8148    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.6390    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.1627   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    0.0177    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.4939   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    0.5841   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -2.4748   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    2.7747    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    0.6052    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -0.2361   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -2.4556   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -1.6601    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617    2.7601    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    1.1926    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07775

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C(=O)\C(OC2=C1)=C\C1=C(O)C(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-

> <INCHI_KEY>
BRPKBUNFOZFULQ-SGAXSIHGSA-N

> <FORMULA>
C15H8Br2O6

> <MOLECULAR_WEIGHT>
444.028

> <EXACT_MASS>
441.868763282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2691281248713218

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90288938117356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.175518280333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.441051256710767

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.175006933765963

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193811749517037

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
90.21550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-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',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE (DB07775)

Structure for 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE (DB07775)