Molecule Type | heteromolecule |
Residue Name (RNME) | V899 |
Formula | C15H15NO4 |
IUPAC InChI Key | YIMVNPNFSCHJGD-SECBINFHSA-N |
IUPAC InChI | InChI=1S/C15H15NO4/c1-7-4-8-11(16-6-7)13(19)14-10(12(8)18)9(17)5-15(2,3)20-14/h4,6,9,17H,5H2,1-3H3/t9-/m1/s1 |
IUPAC Name | |
Common Name | 4-Hydroxy-2,2,7-trimethyl-3,4-dihydro-2H-pyrano[3,2-g]quinoline-5,10-dione |
Canonical SMILES (Daylight) | CC1=[CH]=[N]=C2C(=C1)C(=O)C1=C(C2=O)OC(C[C@H]1O)(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335326 |
ChemSpider ID | 330570 |
ChEMBL ID | 1970282 |
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, 4:28:02 (hh:mm:ss) |
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