Molecule Type | heteromolecule |
Residue Name (RNME) | HTTP |
Formula | C13H18O2S2 |
IUPAC InChI Key | DREXMYSQNWWJKF-LVEVGFFFSA-N |
IUPAC InChI | InChI=1S/C13H18O2S2/c1-7(14)15-12-9-3-2-8-6-10(9)13(11(8)12)16-4-5-17-13/h8-12H,2-6H2,1H3/t8-,9+,10-,11+,12+/m1/s1 |
IUPAC Name | |
Common Name | Spiro[1,3-dithiolane-2,9'-tricyclo[4.3.0.0~3,8~]nonan]-2'-ylacetate |
Canonical SMILES (Daylight) | CC(=O)O[C@H]1[C@H]2CC[C@H]3[C@@H]1C1([C@@H]2C3)SCCS1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335330 |
ChemSpider ID | 337382 |
ChEMBL ID | 1970321 |
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 | 21:26:23 (hh:mm:ss) |
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