ContaminantDB: Showing structure for CHEM045508: 3-(1-cyanoethyl)benzoyl chloride

3016393
  -OEChem-10101916283D

21 21  0     1  0  0  0  0  0999 V2000
   -2.1753    2.5871   -0.3286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    0.4987    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.4980    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.2320   -0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9088   -0.6559   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.2876   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.9962    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.3564   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.1090    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -2.3930    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.4494    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.7334    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    0.8745   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -1.1130   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    1.3241   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -2.7445    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.5728   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.2933   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.3487   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -3.4367    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -1.7865    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3016393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
15
10
18
9
1
16
2
20
14
21
8
17
22
6
12
7
13
5
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.21
10 -0.15
11 -0.15
12 0.36
13 0.69
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
3 -0.56
4 0.34
5 -0.14
6 -0.15
7 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 8 hydrophobe
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002E06C900000003

> <PUBCHEM_MMFF94_ENERGY>
31.358

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16415470576093633957
12716758 59 18411990173508654718
12932764 1 18200316515813797829
13538477 17 17822297949852975790
13764800 53 18262812855351963579
13839132 238 18342455984668616284
15775835 57 18408323289450322818
16945 1 18191875732208603751
17357990 137 17676497163449634092
17846911 113 18409722980658690345
18186145 218 18059299764205423649
20510252 161 18340210815888868995
20511035 2 18335141934315493038
20645464 45 18201721807596105410
20653085 51 17131285570789197387
21028194 46 18338520737667977495
21040471 1 18335708225642408614
21486144 27 17632028527591277721
21524375 3 18338520729236623263
21947302 44 17846779615822627624
22802520 49 18130244691199352350
230 275 18188211996260943062
23211744 41 18272932704376006103
23402539 116 18054771043420158967
23557571 272 18057049231470296830
23559900 14 18271258136521795958
25610 171 18191594265995608962
2748010 2 18336277759965486431
305870 269 18190732042673386594
3071541 158 17541669313406573303
3071541 236 18042117816357771675
6333449 129 18341327898349334227
7364860 26 17980759337909531535
8050 44 18271796904580504985
81228 2 18123479542161805891
88987 49 18264212576835968926

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
5
2.44
1.06
0.03
0.24
-0.18
-2.92
0.39
1.13
0.25
-1.16
-0.38
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.09

> <PUBCHEM_SHAPE_VOLUME>
147.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045508: 3-(1-cyanoethyl)benzoyl chloride

Structure for CHEM045508: 3-(1-cyanoethyl)benzoyl chloride