3D structure for (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE (DB08244)

6102824
  -OEChem-10051721173D

46 49  0     1  0  0  0  0  0999 V2000
    3.3416   -1.5839   -1.7884 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.8979    2.1189 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    0.4949   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.3364   -0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    3.1590   -1.7556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    3.0113   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.8983    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    4.2399    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    2.4990   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1265    1.0210   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -1.0762   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3271    0.9304   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -0.1764   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.2787   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -2.0192   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.0070   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -3.2609   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.6458    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -0.7278   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.8814    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -4.1296    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.5147    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -3.7565    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    1.0461    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.5629   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.3240    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.8870   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    2.4699    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    2.6848    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    4.7138    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    4.9284    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.7092    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.1794   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    2.8231   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    4.1585   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    1.2088    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.8043   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.2226   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.5628   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.6941    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.4543    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -5.0967   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.2261    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -4.4334    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.1251   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.4525    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  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 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1

> <INCHI_KEY>
VCOUEHUEFUDZIS-PMACEKPBSA-N

> <FORMULA>
C21H20F2N2O

> <MOLECULAR_WEIGHT>
354.3931

> <EXACT_MASS>
354.154369682

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9686184704477522

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47733370142534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.4267008893333335

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.489478638507917

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
96.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.84e-03 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 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE (DB08244)

Structure for (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE (DB08244)