ContaminantDB: Showing structure for CHEM056562: 3-[Hydroxy(phenyl)phosphoryl]propanoic acid

11287340
  -OEChem-09162618163D

25 25  0     1  0  0  0  0  0999 V2000
   -0.0816   -1.5992   -0.1147 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3830   -2.6099    1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -2.3372   -1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    1.9249   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.4757    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.9088    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -0.3501   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.2853   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.2746    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.0335   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.8744   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.2673    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    1.0263   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    1.6432    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -1.6973    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.6091    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.0713   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.0241   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.0095    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.4386   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -3.3261    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    1.7479    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    1.3195   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    2.4164    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    2.3125   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11287340

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
11
22
5
25
16
13
8
26
7
20
3
19
12
6
23
9
2
10
15
4
24
17
18
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.11
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.77
20 0.15
21 0.5
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.7
4 -0.65
5 -0.57
7 -0.14
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00AC3B2C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.2675

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 8935002572777724924
13618510 140 18410579461409288084
15276787 5 15936687082110560120
15342168 16 18335713732007013389
15775835 57 18341326717101530541
1741750 31 18342175609198278248
18186145 218 18271252620828745428
19107657 9 18341621412198737200
19765921 60 18342168917618145331
19766037 51 11311767401697317544
20291156 8 8718825405423353544
20645464 45 17095808715870408409
20671657 53 12319735873562387056
21499 59 18341891866230973877
21524375 3 18411976953472613130
21731516 1 9079118851759397744
23526113 38 11815321616980222227
23557571 272 15553009269972589979
27216 239 17968384562061520057
305870 269 18261952938453910218
474 4 18338518525891857857
81228 2 17900557957465801522

> <PUBCHEM_SHAPE_MULTIPOLES>
268.49
6.05
2.26
1.32
3.68
1.19
-0.01
-5.04
0.03
0.49
0.08
-0.57
0.11
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.177

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056562: 3-[Hydroxy(phenyl)phosphoryl]propanoic acid

Structure for CHEM056562: 3-[Hydroxy(phenyl)phosphoryl]propanoic acid