ContaminantDB: Showing structure for CHEM005974: 5-HEXENOL

69963
  -OEChem-10231903183D

19 18  0     0  0  0  0  0  0999 V2000
    3.6417   -0.1843   -0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.3373    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -0.3921   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.6147    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.5556    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    0.1078    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    0.1904   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    0.7940    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.1545   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.1991    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.8790   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -1.4088    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -1.1032   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.0398    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.3327   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    0.5800    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -0.8512    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    0.7239   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.2673   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
11
20
21
3
7
8
22
18
4
19
15
9
16
12
17
6
5
10
2
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.15
17 0.4
18 0.15
19 0.15
4 0.14
5 0.28
6 -0.29
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0001114B00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9565

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410573985156777869
12932764 1 13407068258081731122
14325111 11 18335702766649077195
14390081 3 18186798084780173353
21293036 1 18272647969893521095
5460574 1 7853575703580878627

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.16
0.76
0.68
0.83
0.01
0
-0.45
0.92
0.02
-0.01
-0.21
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.821

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005974: 5-HEXENOL

Structure for CHEM005974: 5-HEXENOL