Molecule Type | heteromolecule |
Residue Name (RNME) | DXDI |
Formula | C13H13N3O3S |
IUPAC InChI Key | WOZJKNCFIBIRNS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H13N3O3S/c17-11(15-12-14-6-8-20-12)5-7-16-9-3-1-2-4-10(9)19-13(16)18/h1-4H,5-8H2,(H,14,15,17) |
IUPAC Name | N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide |
Common Name | N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide |
Canonical SMILES (Daylight) | O=C(NC1=NCCS1)CCn1c(=O)oc2c1cccc2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248067 |
ChemSpider ID | 2415282 |
ChEMBL ID | 1575026 |
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, 10:58:18 (hh:mm:ss) |
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