3D structure for 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID (DB08259)

6420121
  -OEChem-10051721173D

45 45  0     0  0  0  0  0  0999 V2000
   -2.4807    2.2314    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -1.7045    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -1.9053   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.4581   -0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    1.8830   -0.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.0761    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -1.0778    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -0.7057   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -2.3927    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -2.0212   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -3.0054   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    1.5821    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    2.6208    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    1.5309   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.9944   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    1.1731    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.0663   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -0.2836    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -1.3679   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.7661    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.6452    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -1.2928    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025   -0.8976   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -0.0071   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.2205    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -3.1007    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.4701   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.8321   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -3.9075   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -3.3183    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -0.0462   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    2.2772    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    3.5172    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.8620   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.6221   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    3.3478   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    3.8071   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    0.8556    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    2.0714    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.2876   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.3826   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.8317   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.6298    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.6070    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756   -2.4144    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 45  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)

> <INCHI_KEY>
GYTIWWDVOFXKPF-UHFFFAOYSA-N

> <FORMULA>
C14H26N2O3

> <MOLECULAR_WEIGHT>
270.3678

> <EXACT_MASS>
270.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996950396456484

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60922366716163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(cyclohexylcarbamoyl)amino]heptanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.220152046

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.340889328327803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.485570209305397

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160151258550814

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.2922

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 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 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID (DB08259)

Structure for 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID (DB08259)