ContaminantDB: Showing structure for CHEM044860: 2-(2,4-dichlorophenyl)-2-(2-propenyl)oxirane

5463810
  -OEChem-10101916013D

24 25  0     1  0  0  0  0  0999 V2000
   -0.0014    1.9409    1.8747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.5723   -0.0438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.8733   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.5107   -0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0977    1.1041   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.3403    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    0.2602   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    0.8664    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.6031   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.8241    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.6091    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.8603   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.2543   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -2.7103    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.8406   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    1.3475   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.0792    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.1271    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.0832   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.1847   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    1.0808    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -1.5353   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -3.7646    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -2.4026    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463810

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.29
11 -0.15
12 -0.15
13 0.18
14 -0.3
15 0.1
16 0.1
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.3
4 0.09
5 -0.05
6 0.23
7 -0.03
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 3 acceptor
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00535F0200000001

> <PUBCHEM_MMFF94_ENERGY>
26.6419

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18201718449110911003
11578080 2 18196060327556772688
11680611 10 18054525620139993704
12202030 40 16300105357619963434
12932764 1 18272365434244595781
13538477 17 18200593712844988743
13760787 19 18337398244308712191
13898156 1 18200888257486204592
14817 1 11953761413922842800
15076042 46 17700126608654220738
15279307 12 18338238283402287623
15375462 189 18272081729853070651
16945 1 18334299781211472965
18186145 218 16515677832655879973
19765921 60 18053668263227318316
19786989 88 17604146050924736743
20361792 2 17970624074342977982
20559304 39 18272088296636227635
20645476 183 18339931531704318559
20645477 70 18040430001927510683
20671657 53 17968655986814660506
20820808 20 18119813757314635380
22112679 90 17988935418184936841
22344851 341 17484789768973268121
22445834 79 18340201895236818954
232386 152 17988635294307343390
23419403 2 17044507676381901888
23552423 10 18408886234834593551
23598291 2 18267042577641884597
23598294 1 17702675345189635057
23728640 28 15518951510639706146
2748010 2 16327692937869627529
4072396 5 17702941423573700355
528862 383 18334855017456715990
53812654 25 17846491526422064743
7364860 26 18343864433346734670
81228 2 17103948228847178076

> <PUBCHEM_SHAPE_MULTIPOLES>
285.98
4.96
2.17
1.49
4.46
0.47
0.03
1.79
-0.18
-1.66
0.95
-0.48
-0.36
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.268

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044860: 2-(2,4-dichlorophenyl)-2-(2-propenyl)oxirane

Structure for CHEM044860: 2-(2,4-dichlorophenyl)-2-(2-propenyl)oxirane