3D structure for 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE (DB06914)

11500273
  -OEChem-10051720533D

37 39  0     0  0  0  0  0  0999 V2000
    7.0245   -0.2462    0.3322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.1669   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.1387    1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.9486   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -0.9588    0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.4635    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.4436    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.9483    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -0.2552   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    2.4154   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    2.0755    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -0.2532   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.9351   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -0.9627    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.8000   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -1.3044    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -0.9421   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    0.8023   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -1.3023    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231   -0.2489    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -0.0409    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.4744    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -1.5193    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.5092   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.2263   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.2986   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.8152   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    3.1172   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    2.9474    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.6260    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -0.9219   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.9762    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.6241   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -2.1281    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -0.9351   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.6300   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -2.1278    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  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
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06914

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CCC2(CN3C=CN=C3)OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

> <INCHI_KEY>
NPIOYRIZNLPLDH-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN2O2

> <MOLECULAR_WEIGHT>
292.761

> <EXACT_MASS>
292.097855505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.21200424015935143

> <JCHEM_AVERAGE_POLARIZABILITY>
30.1009559003456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.2062071366666665

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.429820666469778

> <JCHEM_POLAR_SURFACE_AREA>
36.28

> <JCHEM_REFRACTIVITY>
77.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE (DB06914)

Structure for 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE (DB06914)