(2R)-2,3-Bis(tetradecyloxy)propyl2-(trimethylammonio)ethylphosphate | C36H76NO6P | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IKRF
FormulaC36H76NO6P
IUPAC InChI Key
SXZWWUNUIVEWNZ-PSXMRANNSA-N
IUPAC InChI
InChI=1S/C36H77NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-40-34-36(35-43-44(38,39)42-33-30-37(3,4)5)41-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3,(H,38,39)/t36-/m1/s1
IUPAC Name
Common Name(2R)-2,3-Bis(tetradecyloxy)propyl2-(trimethylammonio)ethylphosphate
Canonical SMILES (Daylight)
C[N](CCO[P@@](=O)(O)OC[C@H](OCCCCCCCCCCCCCC)COCCCCCCCCCCCCCC)(C)C
Number of atoms120
Net Charge0
Forcefieldmultiple
Molecule ID303975
ChemSpider ID19563738
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:08:25 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation