Molecule Type | heteromolecule |
Residue Name (RNME) | 2UDR |
Formula | C16H13ClN2OS |
IUPAC InChI Key | BADDVOULHVFCSM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14ClN2OS/c1-20-15-5-3-2-4-13(15)18-16-19-14(10-21-16)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3 |
IUPAC Name | 4-(4-chlorophenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-amine |
Common Name | |
Canonical SMILES (Daylight) | COc1ccccc1NC1=[N]=[C](=CS1)c1ccc(cc1)Cl |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298866 |
ChEMBL ID | 3318372 |
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, 21:47:37 (hh:mm:ss) |
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