Molecule Type | lipid |
Residue Name (RNME) | R2LC |
Formula | C84H162N3O19P |
IUPAC InChI Key | ZDZGRWWDQDWMMB-QYJUYDRFSA-N |
IUPAC InChI | InChI=1S/C84H163N3O19P/c1-5-9-13-17-21-25-29-32-33-36-40-44-48-52-56-60-75(93)102-70(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-74(92)86-77-81(97)79(95)71(66-88)103-83(77)100-67-72-80(96)82(105-76(94)64-69(90)58-54-50-46-41-37-28-24-20-16-12-8-4)78(84(104-72)106-107(98,99)101-62-61-85)87-73(91)63-68(89)57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h68-72,77-84,88-90,95-97H,5-67H2,1-4,85H3,(H,86,92)(H,87,91)(H,98,99)/t68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O[P@@](=O)(OCC[NH3])O)[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CCCCCCCCCCCCCCC |
Number of atoms | 269 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248531 |
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 | 2:07:10 (hh:mm:ss) |
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