| Molecule Type | heteromolecule |
| Residue Name (RNME) | XXWQ |
| Formula | C16H14N2O4 |
| IUPAC InChI Key | GBVKTVLIFPKURH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,17H2,1-2H3,(H,20,21) |
| IUPAC Name | 2-amino-5-oxo-7-propan-2-ylchromeno[3,2-e]pyridine-3-carboxylic acid |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)C1=[C](=[N]=c2c(=C1)c(=O)c1c(o2)ccc(c1)C(C)C)N |
| Number of atoms | 36 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249889 |
| ChEMBL ID | 1096 |
| 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 | 6:42:11 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 1249889 | C16H14N2O4 | 2-amino-5-oxo-7-prop ... | 36 | 0 | ATB | 0.000 | Compare with |
| 353623 | C16H14N2O4 | 2-amino-5-oxo-7-prop ... | 36 | 0 | ATB | 0.030 | Compare with |
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