Molecule Type | heteromolecule |
Residue Name (RNME) | 1LJG |
Formula | C13H11ClN4O4S2 |
IUPAC InChI Key | LXMJMNWMBLRXIG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H11ClN4O4S2/c1-7-4-11(17-22-7)16-12(19)6-23-13-15-9-3-2-8(14)5-10(9)24(20,21)18-13/h2-5H,6H2,1H3,(H,15,18)(H,16,17,19) |
IUPAC Name | 2-[(7-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide |
Common Name | 2-[(7-Chloro-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide |
Canonical SMILES (Daylight) | Cc1onc(c1)NC(=O)CSC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329465 |
ChemSpider ID | 18442599 |
ChEMBL ID | 1591477 |
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 | 2 days, 5:10:18 (hh:mm:ss) |
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