Cannabis Compound Database: Showing structure for CDB000586 (Cumene)

7406
  -OEChem-09042105513D

21 21  0     0  0  0  0  0  0999 V2000
    1.7555    0.3067    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.1405    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    0.7456   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -0.9626    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.2207    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.0950   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    1.0652    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.2505   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.1705   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    1.0923    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.0061   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    0.8980   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    1.6865   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -1.3378    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.7364    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.7678    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    2.1896    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.9540   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    1.9063    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.2111   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.2912   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7406

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 3 4 hydrophobe
6 2 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00001CEE00000001

> <PUBCHEM_MMFF94_ENERGY>
21.8342

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917136299399691627
12897270 3 18339930427686687532
12932764 1 18410577305224714936
15310529 11 17749110006269267573
16714656 1 18343589563760758317
16945 1 18202283602176761841
18185500 45 18336260240598219898
20645464 45 17203317919004201658
20653085 51 17023452058869585181
21040471 1 18200033919644926961
23552423 10 18334011666373909530
2748010 2 17838607109091498215
29004967 10 16153426147035385672
369184 2 18060125540255525275
5084963 1 18187920642875282248
8030462 33 18336263530569594462

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.73
1.4
0.87
0.76
0.08
0.08
0.06
0.15
-0.25
-0.02
0.44
-0.03
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.63

> <PUBCHEM_SHAPE_VOLUME>
105.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000586 (Cumene)

Structure for CDB000586 (Cumene)