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