Molecule Type | lipid |
Residue Name (RNME) | RWDY |
Formula | C77H145O17P2 |
IUPAC InChI Key | FKADSAGUXQOHEX-UCIASGKASA-N |
IUPAC InChI | InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h34,36,38,43,71-73,78H,5-33,35,37,39-42,44-70H2,1-4H3,(H,83,84)(H,85,86)/b36-34-,43-38-/t71-,72+,73+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[P@@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H](OC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)[O-])O)O |
Number of atoms | 241 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 299098 |
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 | 1:44:08 (hh:mm:ss) |
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