3D structure for Pantothenyl-Aminoethanol-Acetate Pivalic Acid (DB03045)

447720
  -OEChem-10051720073D

59 58  0     1  0  0  0  0  0999 V2000
   -1.3611    1.2272   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.9980   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -3.4811    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    2.4780   -0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.0307    2.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -0.5373   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7955   -2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.6881    1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -1.1510    1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.6863   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -1.2924   -0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8241    0.1508   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.7924   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.2338   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -2.2864    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    3.4280    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    2.3499   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    3.8273   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    4.6665    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.8901    2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.4187    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -2.4534    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -1.0730    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.0167    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.4874    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -0.2491   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -1.4132   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -0.4895   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -0.4683   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.5271   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -2.4190   -3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -1.3590   -3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -2.4431   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -0.3322   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144    1.0027   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.7446   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   -2.2357   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -0.6884    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    2.9862   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    4.1592   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    4.6420    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.4206    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    5.0797   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    5.4569    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    2.5783    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    2.0194    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    3.6523    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -3.4399    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.9223    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -3.0157    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -2.9675    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -2.0630    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.8163    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.2727    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.7192   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    1.3873    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -1.6142   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -1.1748   -3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -2.2915   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 23  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MILJVOHYMMUVQM-AWEZNQCLSA-N/SDF?record_type=3d

> <SMILES>
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1

> <INCHI_KEY>
MILJVOHYMMUVQM-AWEZNQCLSA-N

> <FORMULA>
C18H32N2O7

> <MOLECULAR_WEIGHT>
388.4559

> <EXACT_MASS>
388.220951388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.070381197519459e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20440413989864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.053043581333333145

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.305756880239318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685070610617188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0517049384674664

> <JCHEM_POLAR_SURFACE_AREA>
131.03

> <JCHEM_REFRACTIVITY>
96.5277

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Pantothenyl-Aminoethanol-Acetate Pivalic Acid (DB03045)

Structure for Pantothenyl-Aminoethanol-Acetate Pivalic Acid (DB03045)