| Molecule Type | heteromolecule |
| Residue Name (RNME) | S6RK |
| Formula | C18H19N3O4 |
| IUPAC InChI Key | PLACQTBKNWVFNU-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H19N3O4/c1-4-23-13-8-6-12(7-9-13)21-16-15-14(18(22)24-5-2)11(3)25-17(15)20-10-19-16/h6-10,21H,4-5H2,1-3H3 |
| IUPAC Name | ethyl 4-[(4-ethoxyphenyl)amino]-6-methylfuro[5,4-d]pyrimidine-5-carboxylate |
| Common Name | |
| Canonical SMILES (Daylight) | CCOc1ccc(cc1)N[C]1=[N]=[CH]=[N]=c2c=1c(C(=O)OCC)c(o2)C |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1805104 |
| ChEMBL ID | 1592734 |
| 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 | 3:48:12 (hh:mm:ss) |
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