ContaminantDB: Showing structure for CHEM026565: (E)-2-Pentenal

12365893
  -OEChem-09042103523D

14 13  0     0  0  0  0  0  0999 V2000
    2.7163    0.3964   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.5247    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    0.2920   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -0.8443    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.4034    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.1098    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.1101   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.2680   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -0.2683    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -1.7022   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.7919   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.3577    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12365893

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.15
13 0.15
14 0.06
2 0.14
4 -0.29
5 -0.14
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00BCB04500000001

> <PUBCHEM_MMFF94_ENERGY>
4.8255

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343862208284896857
16714656 1 18342457062457520229
20096714 4 18410855473123859474
21040471 1 18410573998136735718
29004967 10 9295285049456123926
5460574 1 9223231844969730849

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.85
0.94
0.6
0.46
0.13
0
-1.03
0
-0.05
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.536

> <PUBCHEM_SHAPE_VOLUME>
76.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026565: (E)-2-Pentenal

Structure for CHEM026565: (E)-2-Pentenal