Molecule Type | heteromolecule |
Residue Name (RNME) | BL6Q |
Formula | C48H80O6S2 |
IUPAC InChI Key | LQCGIXYJLJUVBF-CRKOEVGVSA-N |
IUPAC InChI | InChI=1S/C48H86O6S2/c1-5-9-11-13-15-17-19-21-23-25-39-47(37-7-3,43-29-33-45(34-30-43)55(49,50)51)41-27-28-42-48(38-8-4,44-31-35-46(36-32-44)56(52,53)54)40-26-24-22-20-18-16-14-12-10-6-2/h29-36,49-54H,5-28,37-42H2,1-4H3/t47-,48-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCC[C@@](c1ccc(cc1)S(O)(O)O)(CCC)CCCC[C@@](c1ccc(cc1)S(O)(O)O)(CCCCCCCCCCCC)CCC |
Number of atoms | 136 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 365337 |
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 | 0:25:31 (hh:mm:ss) |
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