3D structure for 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE (DB07553)

9882812
  -OEChem-10051721043D

39 39  0     0  0  0  0  0  0999 V2000
   -6.9093    1.7238   -0.0464 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518    0.1949   -1.2806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682    0.1287    0.8872 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.2696    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -1.6706   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -0.7462   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.7268    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    0.1740    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.0880    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -0.5911    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.7894    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.3057    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    0.0452    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.4441   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1919    0.3986   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.3167   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.2554   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.0455   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -0.8321   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    1.4687   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    0.5298   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -1.4249    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -1.3289   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.7765    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    0.8779   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.6890    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.7962   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.2284   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -1.2701    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.4018   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -1.4626    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.8764    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    1.0126   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -1.7547   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752   -2.3198   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    1.8306    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -1.5629   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    2.5291   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565    0.8594   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C(=O)CCCCCCC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)

> <INCHI_KEY>
KRCXZGYVOZSCSF-UHFFFAOYSA-N

> <FORMULA>
C15H18F3NO2

> <MOLECULAR_WEIGHT>
301.3041

> <EXACT_MASS>
301.12896344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.247483054146552e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
29.091385241975164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,9,9-trifluoro-8-oxo-N-phenylnonanamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.2760477513333335

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.74649814529004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.204210273703964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5214366979132565

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
74.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE (DB07553)

Structure for 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE (DB07553)