ContaminantDB: Showing structure for CHEM034922: D-Leucic acid

439960
  -OEChem-09232116273D

21 20  0     1  0  0  0  0  0999 V2000
   -0.1548   -1.4618   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4060    0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -0.8206    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    0.3565    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.4729    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.0718   -0.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3566    1.1176   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -1.0978    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.0990   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.8182    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -0.0574    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    1.5276    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    0.4157   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    2.1441   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.1732   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.6329   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -1.5477   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524   -1.1440    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -1.7151    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.8947    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.5107    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
6 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B69800000001

> <PUBCHEM_MMFF94_ENERGY>
9.2317

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 16153430557845466537
12932764 1 17917708041072065825
14325111 11 18411980260544573137
14390081 3 18339360867736639832
15310529 11 18408323319346347056
16714656 1 18270402814178042861
19973954 147 18334576819492533941
20645464 45 17274811510869083146
21040471 1 18272082820737561042
23552423 10 18334011662020783602
29004967 10 17748823012428354288
3248919 1 18114173159579135080
5084963 1 18334006181542072777

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4
1.35
0.82
0.62
0.07
-0.01
-0.18
0.02
-0.15
-0.14
-0.28
-0.07
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.9

> <PUBCHEM_SHAPE_VOLUME>
105.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM034922: D-Leucic acid

Structure for CHEM034922: D-Leucic acid