Molecule Type | heteromolecule |
Residue Name (RNME) | IKRF |
Formula | C36H76NO6P |
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 atoms | 120 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303975 |
ChemSpider ID | 19563738 |
Visibility | Public |
Molecule Tags |
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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 |
Current Processing State | Completed |
Total Processing Time | 0:08:25 (hh:mm:ss) |
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