ContaminantDB: Showing structure for CHEM044399: 2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine

92950
  -OEChem-10101915453D

33 32  0     1  0  0  0  0  0999 V2000
    2.4624   -1.8796    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5711   -0.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    0.2779   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.1524   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.0282    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3985   -0.4258    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -0.5894    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -0.0718   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.8002   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    1.5125    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.0713   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    0.4101   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.2087   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -0.5152    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -0.1663    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.0535    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -0.5168    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.6615    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.1353   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843    0.1622   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.4959   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.3584   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    2.1368   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.1110    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.6812    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.8236    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    2.1697    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -0.0244   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    1.1368   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.2703    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.2621    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -0.0893   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.4707    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
23
19
8
27
29
5
16
28
18
24
6
31
25
3
30
17
14
11
9
26
20
12
7
1
22
32
13
15
21
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
11 0.27
2 -0.99
30 0.36
31 0.36
32 0.36
33 0.36
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 10 hydrophobe
1 2 cation
1 2 donor
3 3 8 9 hydrophobe
4 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00016B1600000004

> <PUBCHEM_MMFF94_ENERGY>
21.7345

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200146595270497771
12932764 1 18188222003851312171
13705890 14 17749387104843173707
14325111 11 14129059248799294341
14648413 74 15358279163470602782
16945 1 18335149707994795744
18186145 218 18408890650593743253
20645464 45 13984953981602182476
20653085 51 16371012871396505533
20653091 64 18340778074179953568
20671657 53 18335700486274650638
20711985 344 17986132728528021161
21028194 46 12468628439671556737
23552423 10 18339376239282024641
3248919 1 17846788433311345291
5084963 1 17385723564978257093
8030462 33 18335154076039826088

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.26
1.46
1.3
4.63
0.39
0.21
-1.61
1.22
-0.75
-0.36
-0.53
-0.11
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.398

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044399: 2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine

Structure for CHEM044399: 2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine