Molecule Type | heteromolecule |
Residue Name (RNME) | QXXW |
Formula | C14H16N2O3 |
IUPAC InChI Key | RKMUOGQDKUAEDO-STQMWFEESA-N |
IUPAC InChI | InChI=1S/C14H16N2O3/c1-9(17)15-8-13-12-7-6-10-4-2-3-5-11(10)16(12)14(18)19-13/h2-5,12-13H,6-8H2,1H3,(H,15,17)/t12-,13-/m0/s1 |
IUPAC Name | |
Common Name | N-{[(3S,3aS)-1-Oxo-3,3a,4,5-tetrahydro[1,3]oxazolo[3,4-a]quinolin-3-yl]methylacetamide |
Canonical SMILES (Daylight) | CC(=O)NC[C@@H]1OC(=O)N2[C@H]1CCc1c2cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304151 |
ChemSpider ID | 23119427 |
ChEMBL ID | 277434 |
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, 11:58:18 (hh:mm:ss) |
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