ContaminantDB: Showing structure for CHEM026561: 3-Methyl-3-hepten-2-one

5364798
  -OEChem-09042103523D

23 22  0     0  0  0  0  0  0999 V2000
    3.0818    0.4801   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.0766    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -0.4855   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.3841    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.3902    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.0007   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.8877   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -0.2340   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -1.7318    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.2823    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.1649    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.5819   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.1815   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -1.4629    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -0.3100    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    1.0923   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -0.4153   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.2026   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    2.3475    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    2.3075   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.9891   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -2.0871    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -2.2235   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364798

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
2 0.14
4 -0.29
5 -0.12
7 0.14
8 0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051DC3E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8943

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343867709979656503
11062470 55 18060700602227665737
12932764 1 17703783730467666601
14325111 11 18409448094283072451
14390081 3 11746937594422753751
14993402 34 18131074852469001012
15477762 27 18411980295199814647
20201158 50 18333452049219956562
20645477 70 18338514145210254599
20651381 32 18259985955117199051
20871998 22 18056200172508245150
21293036 1 18186803595054246695
23402655 69 18410005525351289765
23552423 10 18197493133162484639
29004967 10 18334867120985402896
9939556 21 18271803579544712711

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.74
1.45
0.7
4.55
0.23
-0.03
-1.03
0.87
-1.1
0.03
0.15
-0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.074

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026561: 3-Methyl-3-hepten-2-one

Structure for CHEM026561: 3-Methyl-3-hepten-2-one