ContaminantDB: Showing structure for CHEM023748: alpha-Campholonic acid

57455196
  -OEChem-10012102053D

29 29  0     1  0  0  0  0  0999 V2000
    2.2661    2.2584    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.2682    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.0702   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.9970   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.0526   -0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9997   -0.0508   -0.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0759    1.2780    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    1.2822    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.1743   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.5659    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -0.5425    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -0.4282   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.1908   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.1160   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    0.0604   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.3113    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    2.1316   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -2.8293   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.7843   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -1.8261   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -2.1773    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.7741    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -2.2138    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.4211    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.6024    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.3636    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.2584   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.4415   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.1907    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57455196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
7
18
19
15
24
2
20
8
11
21
17
9
16
10
14
13
6
22
5
3
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.06
13 0.66
2 -0.65
29 0.5
3 -0.57
6 0.06
7 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
3 4 9 10 hydrophobe
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036CB25C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8388

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412826910331100670
10219947 1 18272368638000249414
10608611 8 18334572443395717013
11471102 20 18413107243136719229
12326174 3 18337670815185247810
12423570 1 17333953326594208434
12654215 9 18337099073407449924
12932764 1 18259983760742351663
13380536 305 18343309197033264220
14325111 11 18339924942997626049
14993402 34 18272375261145651726
15219456 202 18334290985403579709
15775835 57 18268434705496837205
16945 1 18270976669158943214
17844478 74 18114191834719625057
17990270 104 18268994180943054863
18186145 218 18272939361717953948
20201158 50 18410294666570225935
20511035 2 18119258495837561406
20645477 70 18412258433398373695
21501502 16 18124591152875510742
21524375 3 18122339348529676176
23402655 69 18340195298895000989
23419403 2 15797583407936272634
23557571 272 16732980904275592351
241688 4 17549553911510693114
2748010 2 18196380431600315942
3060560 45 18272929392956370767
5084963 1 18114190769140246940
528886 8 18202282511176207262
53812653 166 18259987075992861266
63268167 104 18270969045460312632
68250623 7 18124592243860799750
81228 2 17116631043327311979

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.92
1.95
0.96
3.91
0.12
-0.07
0.66
0.06
-1.16
0.09
-0.02
-0.36
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.357

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023748: alpha-Campholonic acid

Structure for CHEM023748: alpha-Campholonic acid