Molecule Type | heteromolecule |
Residue Name (RNME) | L1VC |
Formula | C11H20S4 |
IUPAC InChI Key | JEFHIEBTVCZJLN-WDEREUQCSA-N |
IUPAC InChI | InChI=1S/C11H20S4/c1-2-5-11-10(4-1)13-7-3-6-12-8-9-14-15-11/h10-11H,1-9H2/t10-,11+/m0/s1 |
IUPAC Name | |
Common Name | (9aS,13aR)-Decahydro-6H-1,2,5,9-benzotetrathiacycloundecine |
Canonical SMILES (Daylight) | S1CCCS[C@@H]2[C@H](SSCC1)CCCC2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335728 |
ChemSpider ID | 58841668 |
ChEMBL ID | 1980989 |
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 | 16:12:40 (hh:mm:ss) |
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