Molecule Type | heteromolecule |
Residue Name (RNME) | MCTK |
Formula | C12H18N2OS2 |
IUPAC InChI Key | ZWCGEVMKYKXCAS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H18N2OS2/c1-12(2,3)14-8-13(11(16)17-9-14)7-10-5-4-6-15-10/h4-6H,7-9H2,1-3H3 |
IUPAC Name | 5-tert-butyl-3-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione |
Common Name | 3-(2-Furylmethyl)-5-(2-methyl-2-propanyl)-1,3,5-thiadiazinane-2-thione |
Canonical SMILES (Daylight) | S=C1SCN(CN1Cc1ccco1)C(C)(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335303 |
ChemSpider ID | 354345 |
ChEMBL ID | 1969741 |
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 | 23:06:35 (hh:mm:ss) |
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