ContaminantDB: Showing structure for CHEM044395: a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol

32238
  -OEChem-10101915443D

26 27  0     1  0  0  0  0  0999 V2000
    1.3501    2.7258   -0.3593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   -0.6027    0.5216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.4361   -1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.2188    0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -0.5714   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    0.1812   -0.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2731   -0.4361    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.0185   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.1162   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.2710   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.8386    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -1.0408   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.9243    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -1.4628    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.3652    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.6002    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    1.2254   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -1.5234    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -0.0161    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -2.1425   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    1.6422    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.9593   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.1508   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.7794    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -2.4735    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    1.2130    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
28
5
36
27
3
9
19
17
24
16
20
34
18
31
12
29
4
10
15
23
11
33
35
21
30
1
6
25
7
22
26
8
32
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.3
12 0.04
13 -0.15
14 -0.15
15 0.18
16 0.08
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
3 -0.68
4 0.05
5 -0.57
6 0.42
7 0.26
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
3 4 5 12 cation
5 4 5 11 12 16 rings
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00007DEE00000002

> <PUBCHEM_MMFF94_ENERGY>
30.9201

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18334575767647312188
12107183 9 17621043062226494731
12162725 195 18343027705045671289
12236239 1 17989204850105036682
12251169 10 18412265042793840303
124424 183 18040438797545376689
12507557 5 18413389830626140657
13167823 11 18341611551175417207
13675066 3 17775565342839709990
14251717 144 18408040719025174210
14252887 29 18342181021094811698
15048467 5 17275097354486852066
15375462 478 18130788936396184461
15501101 241 18040716991209310372
15527383 91 18261110772708282900
16752209 62 14418395716537271087
17802600 8 18411698790242988761
17834072 33 18341050808428659894
18186145 218 17603581958953015793
19050596 39 18343869939531731459
200 152 18343578547364829339
20279233 1 17240205430341269867
20645477 70 18335139773778060130
20671657 1 18265058122526160020
20871998 22 18268153059227876014
21267235 1 18411709780721238946
23402539 116 18273490166131369325
23557571 272 14907913643151504009
23558518 356 17829045760340391066
23559900 14 18410007779749969915
265663 24 18272932734757353015
26918003 58 18260831501155127931
3286 77 18260828245290355525
351380 180 18410291415533333369
42 15 18407762529782535723
4214541 1 18410856560278067155
4463277 17 18409731755846523196
474 4 18192148419772014512
5104073 3 18339082691215334867
67856867 119 18270676601321945641
8272917 22 18341902844146627767
9709674 26 18411709811166331251
9971528 1 18413110541808596612
9981440 41 17403165397245636776

> <PUBCHEM_SHAPE_MULTIPOLES>
317.18
10.14
1.73
0.9
3.01
1.14
0.15
-1.87
-2.04
-1.05
0.13
0.3
-0.02
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.474

> <PUBCHEM_SHAPE_VOLUME>
184.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044395: a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol

Structure for CHEM044395: a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol