3D structure for 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE (DB08509)

1360
  -OEChem-10051721223D

42 43  0     0  0  0  0  0  0999 V2000
   -3.5015    2.6116   -1.1237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.9062    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -1.0055   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    0.0607   -0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -1.1026    0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    0.9042    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.0403    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.0405    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9003    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    0.8653    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.0494    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668   -0.3436   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -0.4100    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    0.4489    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067   -1.0646   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    1.1458   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.7324    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    0.6561   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.2220    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8761   -0.5276   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429   -2.2210   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.5853   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.5237    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -0.6307    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.5910   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.6158    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -0.6193   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    1.5250    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    1.5972   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    1.4876    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    1.5378   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.6104    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.5697   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.1005   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -0.2262    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5546   -1.5590   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.2785    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.1902   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -2.1455    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652   -3.0574   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929   -2.4536   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562   -2.1077    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  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 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
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08509

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(Cl)=C(OCCCCCCN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3

> <INCHI_KEY>
UKVVEWLDHJDSNJ-UHFFFAOYSA-N

> <FORMULA>
C16H21ClN2O2

> <MOLECULAR_WEIGHT>
308.803

> <EXACT_MASS>
308.129155633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2553020946809157

> <JCHEM_AVERAGE_POLARIZABILITY>
33.985052586758826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1H-imidazole

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.6353346163333335

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.535074245812187

> <JCHEM_POLAR_SURFACE_AREA>
36.28

> <JCHEM_REFRACTIVITY>
84.4417

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE (DB08509)

Structure for 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE (DB08509)