ContaminantDB: Showing structure for CHEM017245: 4-Carboxybenzaldehyde

12088
  -OEChem-10091912203D

17 17  0     0  0  0  0  0  0999 V2000
    3.1701    1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -1.2348    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.6017   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -0.0301   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.2297    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.2376   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.1678   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.3675    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.1657    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.3651    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    2.1495   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -2.1643   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    2.3620    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.9382    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    1.3928    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    0.9355    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12088

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.63
11 0.42
12 0.15
13 0.15
14 0.15
15 0.15
16 0.06
17 0.5
2 -0.57
3 -0.57
4 0.09
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002F3800000001

> <PUBCHEM_MMFF94_ENERGY>
29.2905

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412829088042945863
11062470 55 17561084721800136633
12032990 46 18410017623899680827
12932764 1 16702009868532530761
14325111 11 18410573972372219681
14993402 34 18341895216342310237
16945 1 18410575084694792389
193761 8 17617941773768813317
21293036 1 18335419092796745653
23235685 24 18411132550075229473
23402539 116 18272640229998515567
23402655 69 18195509421688370325
23463225 33 18337390444136334510
23552423 10 18260550030636920998
2748010 2 18122345949872960295
369184 2 18411980247817868304
5084963 1 18342737364887079688
528886 8 18411695525671841186

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.3
1.4
0.59
0.81
0.09
0
-0.59
0
-0.29
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.218

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017245: 4-Carboxybenzaldehyde

Structure for CHEM017245: 4-Carboxybenzaldehyde