| Molecule Type | heteromolecule |
| Residue Name (RNME) | Y6T4 |
| Formula | C14H14N2O3 |
| IUPAC InChI Key | NTOORYLGCDBFFG-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H15N2O3/c1-19-14(18)9-5-6-11-10(8-9)13(17)16-7-3-2-4-12(16)15-11/h5-6,8,10H,2-4,7H2,1H3 |
| IUPAC Name | methyl 11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-2-carboxylate |
| Common Name | Methyl11-oxo-6,8,9,11-tetrahydro-7H-pyrido[2,1-b]quinazoline-2-carboxylate |
| Canonical SMILES (Daylight) | COC(=O)C1=CC=[C]2=[N]=C3N(C(=O)C2=C1)CCCC3 |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 240518 |
| ChemSpider ID | 10553630 |
| ChEMBL ID | 1192524 |
| 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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