Cannabis Compound Database: Showing structure for CDB005456 (5-ethyl-1H-imidazole)

10153736
  -OEChem-12282220583D

15 15  0     0  0  0  0  0  0999 V2000
   -0.6099   -1.1149    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.7824    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.4039   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -0.1314   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    0.3562    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    1.0302   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -0.5186    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -1.4767   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.1237   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.4393    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    0.1081    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0918    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -2.1035    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    2.0336   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -1.0843    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10153736

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
13 0.27
14 0.15
15 0.15
2 -0.57
3 0.18
4 -0.33
6 0.08
7 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 5 hydrophobe
3 1 2 7 cation
5 1 2 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
009AEF0800000001

> <PUBCHEM_MMFF94_ENERGY>
0.1726

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337950207118306586
14390081 3 17917708002702391872
16714656 1 18408609153582929470
20096714 4 18267869388952963292
21040471 1 18191312576180778101
23552423 10 18114189596730583430
29004967 10 17275390897530548586
369184 2 18261101980931060592
5460574 1 8790888475502074046

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
3.07
1.06
0.69
1.43
0.04
0
0.14
0.49
-0.28
-0.01
0.16
0
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.818

> <PUBCHEM_SHAPE_VOLUME>
81.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005456 (5-ethyl-1H-imidazole)

Structure for CDB005456 (5-ethyl-1H-imidazole)