Cannabis Compound Database: Showing structure for CDB005442 (1,2-Diethyl-1H-imidazole)

15557007
  -OEChem-12282220573D

21 21  0     0  0  0  0  0  0999 V2000
   -0.6366    0.0986   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.4147    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.1703    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.0997   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.0367    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3790   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.5847    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.5146   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    2.1732   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.8695   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -1.8756   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.8034    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.8589    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    1.6086   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.8196    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -2.4878    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.8238    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -1.7836   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -2.3939   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.7320   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    3.2525    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15557007

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
7
5
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
14 0.15
2 -0.57
21 0.15
3 0.01
4 0.26
5 0.18
6 -0.3
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
3 1 2 3 cation
5 1 2 3 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00ED618F00000002

> <PUBCHEM_MMFF94_ENERGY>
1.2877

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17836080070652015114
161256 15 18338802328577104725
20711978 78 18197772413342387447
20871998 22 18411986887663721890
21040471 1 17546717158610083842
23552423 10 18260551091404074982
2748010 2 18339348730021528116
29004967 10 17973153221569088635

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.56
2.38
0.81
1.37
0.35
-0.01
-1.44
-0.23
-1.09
0.19
0.04
-0.16
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.496

> <PUBCHEM_SHAPE_VOLUME>
107

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005442 (1,2-Diethyl-1H-imidazole)

Structure for CDB005442 (1,2-Diethyl-1H-imidazole)