Molecule Type | heteromolecule |
Residue Name (RNME) | QOSL |
Formula | C12H14N2O6S |
IUPAC InChI Key | KSFOQMCFCQNJLW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H14N2O6S/c1-9(15)20-7-6-19-8-14-11-5-3-2-4-10(11)12(16)13-21(14,17)18/h2-5H,6-8H2,1H3,(H,13,16) |
IUPAC Name | 2-[(2,2,4-trioxobenzo[c][1,2,6]thiadiazin-1-yl)methoxy]ethyl acetate |
Common Name | 2-[(2,2-Dioxido-4-oxo-3,4-dihydro-1H-2,1,3-benzothiadiazin-1-yl)methoxy]ethylacetate |
Canonical SMILES (Daylight) | CC(=O)OCCOCN1c2c(C(=O)NS1(=O)=O)cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303880 |
ChemSpider ID | 432038 |
ChEMBL ID | 15437 |
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, 17:31:18 (hh:mm:ss) |
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