Molecule Type | lipid |
Residue Name (RNME) | LJQG |
Formula | C72H144NO8P |
IUPAC InChI Key | WTKOOIIXLWHWGY-YOCANWPGSA-N |
IUPAC InChI | InChI=1S/C72H145NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-39-40-42-44-46-48-50-52-54-56-58-60-62-64-71(74)78-68-70(69-80-82(76,77)79-67-66-73(3,4)5)81-72(75)65-63-61-59-57-55-53-51-49-47-45-43-41-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h70H,6-69H2,1-5H3,(H,76,77)/t70-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N](C)(C)C)O |
Number of atoms | 226 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 462279 |
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 | 0:56:10 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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