ContaminantDB: Showing structure for CHEM042257: heptanoate

93052
  -OEChem-10012103563D

22 21  0     0  0  0  0  0  0999 V2000
   -3.8936    0.6950   -0.0632 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.3384    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.5769    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.3302   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.2398    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.4848   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.6437    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.4145   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.0775   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.1679    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.2840   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.9422   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -1.0190    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.8506   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.9368    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.1555   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.1130    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.2573    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    1.3329   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    0.1889   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.0748    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -1.0355   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  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  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
93052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
4
33
10
40
24
5
37
2
34
36
19
6
31
28
22
23
15
38
3
26
18
35
7
9
14
27
11
16
32
8
12
29
25
21
20
30
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
7 -0.11
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00016B7C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.1523

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18113900455110349956
12932764 1 17168410640788093769
14325111 11 18410575106159014410
17834076 25 17917712379463885961
190213 19 17846500335547714272
20279233 1 17846786203991229935
20645477 70 18058449811721311302
20719005 15 18410573993746679970
20828058 44 18413669119327171978
21119208 17 18187364320161906684
22485316 2 18410852162041788330
23402539 116 18411129230039162236

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.65
0.94
0.6
3.68
0.13
0
0.58
0.16
-0.42
0
0.07
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.02

> <PUBCHEM_SHAPE_VOLUME>
111.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042257: heptanoate

Structure for CHEM042257: heptanoate