ContaminantDB: Showing structure for CHEM018870: Penthrichloral

71839
  -OEChem-10091913433D

25 25  0     0  0  0  0  0  0999 V2000
   -3.4955   -0.9177    1.1531 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.5548   -0.3829 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.9168   -1.5739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0768   -0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -0.9253    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.8922   -0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    1.1971   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.0960    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.3829   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.7227    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -0.7291   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    0.4469    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.3236    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.0257   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    2.0579    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    1.9363   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.7067    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.2113    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.1730   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.0332   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.4444    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.0561    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    0.9150    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -2.4047   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    1.4189    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71839

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
7
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 0.28
11 0.28
12 0.28
13 0.56
14 0.87
2 -0.29
24 0.4
25 0.4
3 -0.29
4 -0.56
5 -0.56
6 -0.68
7 -0.68
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
6 4 5 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001189F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.5001

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18340771451124014421
12500047 106 17703778211508706669
12932764 1 17704352186432082793
13214271 11 18334573568439557245
13296908 3 18410577258169796767
14252887 29 18337124448358876715
14325111 11 18113616789579122713
15219456 202 18412547587291143650
15775835 57 17385719192817581401
16945 1 18270113646783042720
18186145 218 17603585196957469270
18619055 16 17774716468149256303
20201158 50 18410855477508478104
20279233 1 18410011026924664851
20645477 70 18059573521210364863
20715346 28 18412831269997102065
22802520 49 18266468598317727683
23402539 116 18335691746285254512
23557571 272 16443337685177143255
23559900 14 18187367589497338130
2748010 2 18334858277420945329
3248919 1 18333444348501752877
5084963 1 16081082714529075393
57812782 119 11818989690728300513

> <PUBCHEM_SHAPE_MULTIPOLES>
270.25
6.04
1.57
1.27
0.47
0.07
0.11
0.55
-0.01
0.02
0.26
0.45
-0.47
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.1

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018870: Penthrichloral

Structure for CHEM018870: Penthrichloral