ContaminantDB: Showing structure for CHEM013875: 1,1,1,2,2,3,3-Heptafluoro-5-iodopentane

109697
  -OEChem-10101915323D

17 16  0     0  0  0  0  0  0999 V2000
   -4.3518   -1.3364    0.3248 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    0.8483   -1.5141 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    1.9888    0.3043 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.4781   -0.1089 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.5377    1.6904 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.8955   -1.4529 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.8826    0.3139 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.9993    0.3699 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.7599   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.4755    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -0.2540    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.8362   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.1157   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -0.3107    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.2461   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    1.1013    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.1727   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109697

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.68
12 1.02
13 0.19
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001AC8100000001

> <PUBCHEM_MMFF94_ENERGY>
8.2623

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14008332395291157548
12932764 1 17022893541728601229
13296908 3 18410571808346889095
14251717 144 18338794645587981047
14252887 29 18059584598084170351
16945 1 18266470814415227483
20201158 50 18333449842029052027
20645477 70 18342172289568828103
20653091 64 18272658926028136753
20871998 22 18201729401008737479
23402539 116 16588021273356622430
23557571 272 17023448842197621365
29004967 10 17345464895403870146
581208 293 18339075025194758171

> <PUBCHEM_SHAPE_MULTIPOLES>
228.55
5.35
1.65
1.06
7.19
0
0.06
-2.42
-0.37
-0.39
-0.02
-0.3
0.06
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.306

> <PUBCHEM_SHAPE_VOLUME>
144.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013875: 1,1,1,2,2,3,3-Heptafluoro-5-iodopentane

Structure for CHEM013875: 1,1,1,2,2,3,3-Heptafluoro-5-iodopentane