| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8AFI |
| Formula | C13H14N2O3S |
| IUPAC InChI Key | DFHHZACAZSZNFO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H15N2O3S/c1-3-16-4-2-15(1)13-14-9-7-10-11(8-12(9)19-13)18-6-5-17-10/h7-8,12H,1-6H2 |
| IUPAC Name | 2-morpholin-4-yl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole |
| Common Name | 2-morpholin-4-yl-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazole |
| Canonical SMILES (Daylight) | O1CCN(CC1)C1=[N]=[C]2=C(S1)C=C1C(=C2)OCCO1 |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 246274 |
| ChemSpider ID | 2493701 |
| ChEMBL ID | 1501676 |
| 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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