Molecule Type | heteromolecule |
Residue Name (RNME) | 7S62 |
Formula | C24H48O12S12 |
IUPAC InChI Key | LDASNVWFHPOTCX-BCVIEGNYSA-N |
IUPAC InChI | InChI=1S/C24H48O12S12/c25-13(2-38-37)14(26)3-39-40-4-15(27)16(28)5-41-42-6-17(29)18(30)7-43-44-8-19(31)20(32)9-45-46-10-21(33)22(34)11-47-48-12-23(35)24-1-36-24/h13-35,37H,1-12H2/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,23+,24+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@H](CSSC[C@H]([C@H](CSSC[C@H]([C@H](CSS)O)O)O)O)O)CSSC[C@@H]([C@@H](CSSC[C@@H]([C@@H](CSSC[C@H]([C@H]1CO1)O)O)O)O)O |
Number of atoms | 96 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569443 |
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 | 0:19:41 (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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