3D structure for (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide (DB07736)

25134251
  -OEChem-10051721083D

40 41  0     1  0  0  0  0  0999 V2000
   -1.4959    4.0118   -0.1497 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    2.1746    0.7037 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.1647   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -1.9416   -0.1015 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6498   -2.2529    0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    1.2711    0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -0.9532    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7643   -0.8573   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -3.2471   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -3.3354    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -1.8564   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.0709    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.7793   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    2.4293    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.5188   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -1.0796    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.5166   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -0.0816    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    3.3397   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.2164    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.7977    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.8736   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.1203   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -4.0470    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -3.4263   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -4.2957    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -3.3069    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.3646   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.7114   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -2.8053   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    1.3661    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    2.0881    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    2.9677    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.7664   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -2.0861    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.5265   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.3147    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    2.7939   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    4.1789   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    4.7273   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 40  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1

> <INCHI_KEY>
CEXXKSSFAKABEN-ZDUSSCGKSA-N

> <FORMULA>
C14H20FN3OS

> <MOLECULAR_WEIGHT>
297.392

> <EXACT_MASS>
297.131111172

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8817274503888595

> <JCHEM_AVERAGE_POLARIZABILITY>
31.304688896419492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.0334491329999995

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.365191490563596

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.074196070131928

> <JCHEM_PKA_STRONGEST_BASIC>
7.874579110575701

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
80.59620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 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 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide (DB07736)

Structure for (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide (DB07736)