3D structure for 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide (DB08092)

5326870
  -OEChem-10051721143D

43 46  0     0  0  0  0  0  0999 V2000
    2.3854   -3.8762   -0.1817 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    2.0187    0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.0985   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    0.4961    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -0.8202    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9100    0.5257    0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.4072    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.0538   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.5413    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    1.2596   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -0.3324   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.2270   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.7185   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.6124   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -2.5452   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.9857   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    0.9646   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.0166   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -0.5354    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.0110    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    0.6849   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -1.4686    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.2132    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    2.0679   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810    1.7683   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.8399    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.8378    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622   -0.4685   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.6298    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    3.1943    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    3.1563    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.9258   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    1.9051   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.3066   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.1889   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -2.6656   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.4514   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -1.7084    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762   -1.9403    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -2.4157    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    2.9830   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456    0.0537    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7937    2.3282   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08092

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2NC=CC2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)

> <INCHI_KEY>
VMLSXFMXUNVCSK-UHFFFAOYSA-N

> <FORMULA>
C19H18FN3O2

> <MOLECULAR_WEIGHT>
339.3635

> <EXACT_MASS>
339.13830504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3811641049785653e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.824421803260236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1961379579999996

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.856071316859396

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.809413173219797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7323878648964766

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
96.3975

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide (DB08092)

Structure for 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide (DB08092)