Molecule Type | lipid |
Residue Name (RNME) | 296J |
Formula | C60H108O17 |
IUPAC InChI Key | GSZNVQSLPJJQJQ-QSAYEGRTSA-N |
IUPAC InChI | InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59+,60+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC[C@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2OC)OC)O[C@H]2[C@H](Oc3ccc(cc3)CCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCC[C@H]([C@@H](OC)CC)C)O)O)O[C@H]([C@@H]([C@H]2OC)O)C)[C@@H]([C@@H]([C@@H]1O)OC)O |
Number of atoms | 185 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 264090 |
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 | 1:46:03 (hh:mm:ss) |
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