Molecule Type | heteromolecule |
Residue Name (RNME) | H0W9 |
Formula | C15H11ClN3O2S |
IUPAC InChI Key | HQDRADOMNMCPOR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14ClN3O2S/c16-10-3-1-4-11(7-10)18-13(20)8-19-12-5-2-6-17-15(12)22-9-14(19)21/h1-5,7,12H,6,8-9H2,(H,18,20) |
IUPAC Name | N-(3-chlorophenyl)-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide |
Common Name | N-(3-Chlorophenyl)-2-(2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazin-1-yl)acetamide |
Canonical SMILES (Daylight) | O=C(CN1C(=O)CSc2c1cccn2)Nc1cccc(c1)Cl |
Number of atoms | 33 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 285462 |
ChemSpider ID | 20295104 |
ChEMBL ID | 1553170 |
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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