Molecule Type | lipid |
Residue Name (RNME) | 2F2A |
Formula | C27H52O12 |
IUPAC InChI Key | TYXCLOLHZMMLEK-RNDJEAJNSA-N |
IUPAC InChI | InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1 |
IUPAC Name | |
Common Name | 2-[(beta-L-Glucopyranosyloxy)methyl]-2-hexyloctylbeta-L-glucopyranoside |
Canonical SMILES (Daylight) | CCCCCCC(CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)(CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)CCCCCC |
Number of atoms | 91 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 223816 |
ChemSpider ID | 59053405 |
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 | 0:03:44 (hh:mm:ss) |
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