3D structure for Fallypride (DB15167)

10021692
  -OEChem-05201910553D

55 56  0     1  0  0  0  0  0999 V2000
   -5.5408    4.1370    0.2614 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -1.9940    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -3.0936   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.6578    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    0.6490   -0.3060 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9894    0.0946   -0.8432 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.5934   -0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8847    2.0565    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    2.6940    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.5721    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    0.0358   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.6535   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -0.5462   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.9413   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.7370    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.9049    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.5551    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    0.7689    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -1.8233    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    2.1545    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -1.6096    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -0.3135    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    2.8160   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    4.2116   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -4.0147    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -3.0490   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.0095    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.5829   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    2.1375    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    3.1259    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    3.4990    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    1.1074    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.9632    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.6105   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.0046   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   -1.3126   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -1.1441    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.9111   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -0.1605   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -1.2984    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811   -0.8062    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    1.4117    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    2.1340    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    2.7678    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -0.1526    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.8675   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    2.1989   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    4.6565   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142    4.8709   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -4.6186    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -3.5139    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -4.6876    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163   -2.2322   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -3.3493   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -3.9042   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(=CC(CCCF)=C1)C(=O)NC[C@@H]1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1

> <INCHI_KEY>
OABRYNHZQBZDMG-INIZCTEOSA-N

> <FORMULA>
C20H29FN2O3

> <MOLECULAR_WEIGHT>
364.461

> <EXACT_MASS>
364.216220965

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.088193444154896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-fluoropropyl)-2,3-dimethoxy-N-{[(2S)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8046504036666677

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.841433873532067

> <JCHEM_PKA_STRONGEST_BASIC>
7.92613479265114

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
101.83229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <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 Fallypride (DB15167)

Structure for Fallypride (DB15167)