ContaminantDB: Showing structure for CHEM009201: 2-methyl-2,4-pentanediol

7870
  -OEChem-10091909473D

22 21  0     1  0  0  0  0  0999 V2000
    1.1653    1.2597    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    1.2625    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.0663    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.7369    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -0.0690   -0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2735   -0.8536    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.0363   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -0.8326    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.7301    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.7864    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.0327   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.8820    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.8836    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.3743    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.4421   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -0.9407   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.7256   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -1.8642   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.8463    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -0.3427   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.6512    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.7701   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7870

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
21 0.4
22 0.4
3 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001EBE00000002

> <PUBCHEM_MMFF94_ENERGY>
15.4255

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18041002787134305366
20653091 64 17967532372104329962
21040471 1 17980769233587872113
23235687 12 17632573898459899279
23552423 10 17821729420673921939
24536 1 17203615869295981609
29004967 10 16630810997392027178
5084963 1 17676201368735576955

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.4
1.16
1
1.36
0.08
0.31
-0.75
-0.04
0
-0.21
-0.48
0.17
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.856

> <PUBCHEM_SHAPE_VOLUME>
99.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009201: 2-methyl-2,4-pentanediol

Structure for CHEM009201: 2-methyl-2,4-pentanediol