ContaminantDB: Showing structure for CHEM045593: Di-tert-butyl hydrogen phosphate

429756
  -OEChem-10101916333D

32 31  0     0  0  0  0  0  0999 V2000
   -0.0326   -0.9093    0.0372 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.4384    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -0.6209    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.9919    1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -1.3568   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.4733    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.3741    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.4734   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.9098   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.0395    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    0.4388   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -0.0332    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.7116    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -0.2042   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.3903   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -1.5300   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    2.5979    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    2.2410   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    2.0156   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.0056    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    0.1581    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.6353    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.5204   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.1436   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    0.8298   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -0.1268    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.0150   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    0.6928   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    2.0588    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.4917    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    1.6255    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.5568    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
429756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
2 -0.55
3 -0.55
32 0.5
4 -0.77
5 -0.7
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
4 6 8 9 10 hydrophobe
4 7 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00068EBC00000001

> <PUBCHEM_MMFF94_ENERGY>
27.248

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17632021827542717836
11031198 65 17775014495834967197
12162725 195 18411983559084945648
12932764 1 17603587438914644812
15310529 11 17418096477524415269
15775835 57 17822012046696463100
16945 1 18335420136326092419
170605 34 18413674603842023471
18186145 218 18413112736041129701
18619055 16 10303821972732562376
20281407 28 9583517616257499285
20653085 51 18130520677017785504
21028194 46 17894345579345081545
21524375 3 18411981394574142872
21947302 44 18343312456850333318
230 275 18341325617742643288
23235685 24 18413108381107906233
23402539 116 18059276738738011333
23419403 2 11399695174909230679
23557571 272 17130133450075539358
305870 269 18200586978357373726
3248919 1 18342454854733677212
3286 77 17531236258050079128
369184 2 17385999594142177673
5084963 1 18407762533924593717
528886 8 17561362881035799031
57812782 119 17530674407766521633
81228 2 17609791051054430770

> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
5.26
1.66
1.28
1.21
0.16
0.22
1.47
-0.39
-0.41
-0.13
-0.26
-0.22
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.795

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045593: Di-tert-butyl hydrogen phosphate

Structure for CHEM045593: Di-tert-butyl hydrogen phosphate