3D structure for (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one (DB07757)

11987846
  -OEChem-10051721083D

39 41  0     1  0  0  0  0  0999 V2000
   -0.4111   -3.7157    0.8113 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -3.5048    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456    1.5611   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.1796   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1771    1.0193   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.3570   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.9835    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    1.0290    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.6699   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.4871    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -1.3831   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    2.2094    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -2.2150    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -2.4551   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    1.3615   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.9284    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.0623    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.9007   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -0.2333    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    4.2701    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    0.6951   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    2.0982   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.4277   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -0.8633   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    0.4238    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.4032    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.9078   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -1.8758   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.8744   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    2.8600   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    2.2450   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.7826    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.4606    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    3.4089    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -0.5793    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    4.9136    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    3.9617    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    4.8641    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    2.3188   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC[C@]12CC3=CC(O)=CC=C3C1=C(Br)C(=O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
FTEBGBCQCYMDPH-KRWDZBQOSA-N

> <FORMULA>
C17H19BrO2

> <MOLECULAR_WEIGHT>
335.236

> <EXACT_MASS>
334.056842499

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011510344232859994

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77290081417773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.777910309

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933883816910495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.13228762420707

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.77260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one (DB07757)

Structure for (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one (DB07757)