3D structure for N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide (DB07560)

25134246
  -OEChem-10051721043D

47 48  0     1  0  0  0  0  0999 V2000
   -2.0013   -1.1179   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.2896    1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.2849    0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.1918   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -1.0367    0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -1.0838    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    0.1114    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -2.1894    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    0.6030    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.6666   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -0.5328   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.6520   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.8426   -0.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662    2.3768   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.3986    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.1179    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    2.7887   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.2205   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.3794   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -0.4691    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -0.7857   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.8713    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.5093    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    0.9568    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -0.2004    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -2.6767    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -2.9724   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    1.0767   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011    1.3733    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -2.4869   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -1.3207   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -0.9165    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061   -0.1519   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.4065   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    0.5276    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.7036   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    2.8328    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    4.2001    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    2.9248    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    2.5696   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.2663   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    3.8643   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    0.3522   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -0.1944   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.3766    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878   -0.9244   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -1.0788    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)C1CCCCC1)(C(C)C)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

> <INCHI_KEY>
VYLDPSVXLWTIAJ-HNNXBMFYSA-N

> <FORMULA>
C17H25N3O2

> <MOLECULAR_WEIGHT>
303.3993

> <EXACT_MASS>
303.194677059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04101700099470004

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70280744666482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.457762198000001

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.15965465947204

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.364519592993343

> <JCHEM_PKA_STRONGEST_BASIC>
5.631212245689362

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
86.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide (DB07560)

Structure for N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide (DB07560)