ContaminantDB: Showing structure for CHEM045087: 1-methylcyclohexanecarbonyl chloride

4189245
  -OEChem-10101916093D

23 23  0     0  0  0  0  0  0999 V2000
    2.4609    0.7323    0.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.5060    1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.0705   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.9857   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    1.4173   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.1016    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    1.2824    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.2496    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    0.2569   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.4158    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -1.9711   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.7180   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.8345   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    2.1753    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.5386    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -1.7898   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    2.2540    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    1.0022    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.6054   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.1382    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -0.6345   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.4369   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    1.1124   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4189245

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
20
4
18
10
15
14
17
7
5
12
8
16
19
13
11
21
3
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
10 0.72
2 -0.57
3 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
003FEC3D00000002

> <PUBCHEM_MMFF94_ENERGY>
19.2611

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10572744881745365380
13024252 1 17973688554877593320
137420 1 12344863734140787742
13839132 238 17560529412504111177
16945 1 17843958376069818728
18185500 45 18333452062263055523
21040471 1 18054808199292655365
21922407 69 17677638426164434745
29004967 10 16588016892473941728
369184 2 18188750812840659400
5084963 1 18191605072022419301
528862 383 16588880103817951300
68250623 7 18059570338897904990

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
2.87
1.49
1.36
0.01
0.21
0.16
0.6
-0.61
0.26
0.03
-0.67
-0.32
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.93

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045087: 1-methylcyclohexanecarbonyl chloride

Structure for CHEM045087: 1-methylcyclohexanecarbonyl chloride