ContaminantDB: Showing structure for CHEM044777: valinamide

445637
  -OEChem-10201907273D

20 19  0     1  0  0  0  0  0999 V2000
    1.4570    0.9139    1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -1.8901    0.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -0.0841   -0.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.2637    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.5434   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3307    1.6644   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.5031   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.1785    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.4012    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.6498   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    1.6072   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.2800   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.1897   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0796    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.4530    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -0.7153   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.8349    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -2.3689   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -0.7016   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.3341   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
445637

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
11
10
2
5
6
4
8
7
12
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
17 0.36
18 0.36
19 0.37
2 -0.99
20 0.37
3 -0.8
5 0.33
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006CCC500000003

> <PUBCHEM_MMFF94_ENERGY>
10.6163

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18263922305813637339
12897270 3 18410007724163327741
16714656 1 18335712679454572031
20096714 4 18270957951448822161
21040471 1 18408318873944412914
23552423 10 18043254535112990423
24536 1 17677050118776780397
29004967 10 16558757780120822894
5084963 1 18342462542645957301

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
2.91
1.51
0.81
0.17
0.12
0.03
-0.16
-0.32
0.38
0.05
-0.29
-0.12
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.228

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044777: valinamide

Structure for CHEM044777: valinamide