3D structure for 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole (DB04374)

444302
  -OEChem-10051720343D

45 45  0     0  0  0  0  0  0999 V2000
    0.6634   -1.1320   -1.2585 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    0.7251   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.9587   -1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -2.5988    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -2.4964    1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.4796    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.8894   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    0.4568    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1062   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    1.7141   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -1.0872    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    2.9820    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.2497   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    4.2383   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -1.1273    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    5.5004    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866   -1.3196   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.5423   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -0.8627   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.3160   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -1.6831    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.4963    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    0.4927    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.3570   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.0814   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.7508   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.6957   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.8821    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.1372    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    2.9455    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    3.0256    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -2.2260   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.4847   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    4.2728   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    4.2096   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -1.8764    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -0.1417    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    5.5123    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    5.5756    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    6.3863    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2250   -0.5665   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -2.3103   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140   -1.2275    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -3.1712    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    1.5333   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  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 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04374

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC(CCCCC)SC1=C(N=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)

> <INCHI_KEY>
GROSWUGUHPUYIU-UHFFFAOYSA-N

> <FORMULA>
C14H25N3O2S

> <MOLECULAR_WEIGHT>
299.432

> <EXACT_MASS>
299.166747749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0081142286532077

> <JCHEM_AVERAGE_POLARIZABILITY>
33.618473927628834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.935779178000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.08542314355452

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.958305999491884

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6291158509200364

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
82.9186

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-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 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole (DB04374)

Structure for 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole (DB04374)