ContaminantDB: Showing structure for CHEM011248: Diisopropylbenzene

11345
  -OEChem-10091910103D

30 30  0     0  0  0  0  0  0999 V2000
    1.4659   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.1901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.0907   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    0.0906   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.2985    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -1.3528    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -1.3530   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -1.3528   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.3533    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    2.5067    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -2.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -2.0901   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.3252    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -0.5888    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -2.3309    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.2820    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -1.2824   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.3310   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.5890   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.5890   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -2.3309   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.2818   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -1.2828    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -2.3314    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.5894    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.4474    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.4473    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 0.15
16 0.15
2 0.14
29 0.15
3 -0.14
30 0.15
4 -0.14
5 -0.15
6 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 7 8 hydrophobe
3 2 9 10 hydrophobe
6 3 4 5 6 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00002C5100000001

> <PUBCHEM_MMFF94_ENERGY>
36.8826

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17616517901910679589
100427 49 18338243750905658967
11129358 1 9111342182925702566
12326174 3 18121498226350020170
12423570 1 18202283601929089019
12524768 44 18342175535788253717
12716758 59 17764592010683652062
13538477 17 17752783332973534170
14761567 1 17967250896832570786
14817 1 10792125678001262651
161256 15 18267040494566733309
16945 1 18409448055185378559
193761 8 18410573985152094244
20645476 183 17246702268303008774
20645477 70 17908416202136351231
20711985 344 18195251022536627830
20871998 184 18126286337448623838
20871998 22 18340502126335743698
21040471 1 17545883724538198532
22802520 49 17696491593348768302
23388829 49 18054203673934469968
23419403 2 17190876957789455313
23552423 10 18261117416838001973
23559900 14 17336463035533113094
241688 4 18411136900750565073
257057 1 18194651891694419311
2748010 2 18411697681771940428
6338986 31 18268404932746916999
81228 2 18194960742787140305

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.28
2.79
1.15
0
1.88
0
-2.25
0
0
0
0
-0.72
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.229

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011248: Diisopropylbenzene

Structure for CHEM011248: Diisopropylbenzene