ContaminantDB: Showing structure for CHEM043103: Heptanoic acid, 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethyl-, methyl ester

12942376
  -OEChem-10101914543D

32 31  0     1  0  0  0  0  0999 V2000
    0.0542   -2.3541    1.5234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    1.3495    1.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -1.3723    1.3763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.4948   -1.4255 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    0.8669    0.0671 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.5339   -1.2679 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.9482   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.0581    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.3257   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -0.9475    0.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3528   -0.1024   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.4228   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -2.4155   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.8849    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    0.0033    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    1.0176   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    0.4806   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    3.0618    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.1793    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -0.4138   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.3081   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.4384   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -1.1911   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -2.7415   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.3071   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.0427   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -1.2385    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -1.9810   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -2.8836    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    3.6133    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    2.7194    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    3.7259    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12942376

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
32
31
5
12
29
49
48
43
33
13
40
35
44
21
20
28
9
8
16
45
14
46
19
11
4
25
34
42
39
15
41
6
18
26
47
1
17
38
2
23
30
37
22
36
27
7
24
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.29
11 0.06
15 0.58
16 0.66
17 1.02
18 0.28
2 -0.29
3 -0.29
4 -0.34
5 -0.34
6 -0.34
7 -0.43
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00C57C2800000003

> <PUBCHEM_MMFF94_ENERGY>
45.2849

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334017211049795779
12507557 5 18410575093727813082
12654215 9 18409733937389222900
12932764 1 17750538207433772395
13134695 92 18337947875526344062
13294875 104 17749938947879455066
14250199 8 18271816691515462229
15775835 57 18408042918063994364
15852999 172 18261391199770930482
16945 1 18201451254520937198
18186145 218 18262814972697338066
18219364 16 18265632028972574776
192875 21 18270391698834271200
20645476 183 17704348875318285871
21524375 3 18337952415100885102
21639500 275 18412820291765385436
21947302 44 18409455777873992050
22096605 113 18340762740724531741
23557571 272 17603868961684518267
23559900 14 17822013094636945279
23598291 2 17272312153177032102
238 59 18341322404954242093
25 1 18410579487315871724
2748010 2 18041577900250622643
3060560 45 18131636668909869646
3524813 1 18194411219117959024
474 4 18341334469607235688
5262128 65 18058460802352366591
6992083 37 17125099550619782826
7364860 26 18341050714203266470
7832392 63 17842859727751893336
8050 44 18337393862814218752
81228 2 17463723087425581219

> <PUBCHEM_SHAPE_MULTIPOLES>
342.48
6.27
2.91
1.48
1.97
0.65
-0.04
2.05
0.8
-2.15
-0.68
0.71
-0.38
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.228

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043103: Heptanoic acid, 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethyl-, methyl ester

Structure for CHEM043103: Heptanoic acid, 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethyl-, methyl ester