3D structure for 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium (DB03832)

449186
  -OEChem-10051720233D

50 49  0     1  0  0  0  0  0999 V2000
   -1.4657    0.7743   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.6778    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -3.2427   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.2608   -1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -0.0101    0.0916 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.9660    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.2663    0.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6212    0.4976    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -0.6806   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.2020   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -1.2523    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.1347   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.7980   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.9824   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    0.9862   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    1.4717    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -0.3427    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.8895   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -0.1501    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -1.4636    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -1.8151    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.3212   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    0.1505    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    1.0480    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.1765    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -0.3664    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -1.0026   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -1.5408    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    0.0415   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.9464   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.8622   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    1.6786   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.8117    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -2.0411    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    2.8318    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    2.5803   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    0.3317    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.1110   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    2.9537   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    1.3058   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    1.4261   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    1.6915    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.7902    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -1.0439   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.2739   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    0.5629    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -2.1907   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -1.8964    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790   -1.3029    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -3.6463   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB03832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CXTATJFJDMJMIY-CYBMUJFWSA-O/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(O)=O)(C[N+](C)(C)C)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1

> <INCHI_KEY>
CXTATJFJDMJMIY-CYBMUJFWSA-O

> <FORMULA>
C15H30NO4

> <MOLECULAR_WEIGHT>
288.403

> <EXACT_MASS>
288.217483453

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016445576129590078

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75388134582042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.5230014658050801

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022269

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
89.43159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 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 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium (DB03832)

Structure for 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium (DB03832)