Molecule Type | heteromolecule |
Residue Name (RNME) | KMVC |
Formula | C14H11N2O4S |
IUPAC InChI Key | LEFLHZBGYCMOAC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12N2O4S/c1-9-7-12-13(15-8-9)21(18,19)16(14(12)17)10-3-5-11(20-2)6-4-10/h3-8H,1-2H3 |
IUPAC Name | |
Common Name | 2-(4-Methoxyphenyl)-5-methyl[1,2]thiazolo[5,4-b]pyridin-3(2H)-one1,1-dioxide |
Canonical SMILES (Daylight) | COc1ccc(cc1)N1C(=O)c2c(S1(=O)=O)ncc(c2)C |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 253451 |
ChemSpider ID | 349941 |
ChEMBL ID | 1972501 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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