Molecule Type | heteromolecule |
Residue Name (RNME) | JJ8C |
Formula | C14H15N3O2S |
IUPAC InChI Key | GFMOWRKGOXSSSO-OVCLIPMQSA-N |
IUPAC InChI | InChI=1S/C14H15N3O2S/c1-9-13(20-10(2)16-9)14(18)17-15-8-11-4-6-12(19-3)7-5-11/h4-8H,1-3H3,(H,17,18)/b15-8+ |
IUPAC Name | N-[(4-methoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide |
Common Name | N'-[(E)-(4-Methoxyphenyl)methylene]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide |
Canonical SMILES (Daylight) | COc1ccc(cc1)/C=N/NC(=O)C1=[C](=[N]=C(S1)C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335324 |
ChemSpider ID | 5282155 |
ChEMBL ID | 1970195 |
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, 13:25:58 (hh:mm:ss) |
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