Molecule Type | heteromolecule |
Residue Name (RNME) | 1F9S |
Formula | C31H52O12S4 |
IUPAC InChI Key | NHOMVOBNYHTWNZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H52O12S4/c1-5-25(32)38-14-15-39-26(33)12-19-47-20-13-30(37)43-24-31(21-40-27(34)9-16-44-6-2,22-41-28(35)10-17-45-7-3)23-42-29(36)11-18-46-8-4/h5-24H2,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCSCCC(=O)OCC(COC(=O)CCSCC)(COC(=O)CCSCC)COC(=O)CCSCCC(=O)OCCOC(=O)CC |
Number of atoms | 99 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719472 |
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 | 0:13:43 (hh:mm:ss) |
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