Molecule Type | heteromolecule |
Residue Name (RNME) | XI7O |
Formula | C16H15N2S |
IUPAC InChI Key | JZBIEFGSKFGMCX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H16N2S/c1-13-12-19-16(17-14-8-4-2-5-9-14)18(13)15-10-6-3-7-11-15/h2-12,16-17H,1H3 |
IUPAC Name | 4-methyl-N,3-di(phenyl)-1,3-thiazol-3-ium-2-amine |
Common Name | |
Canonical SMILES (Daylight) | Cc1csc([n+]1c1ccccc1)Nc1ccccc1 |
Number of atoms | 34 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 249350 |
ChEMBL ID | 1625042 |
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 | 1 day, 0:14:12 (hh:mm:ss) |
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