Molecule Type | heteromolecule |
Residue Name (RNME) | VDUQ |
Formula | C15H17NO2 |
IUPAC InChI Key | QKYGYGWDLFBXPC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H17NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-7H,8-9H2,1-3H3 |
IUPAC Name | 2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one |
Common Name | 2,2,6-Trimethyl-3,4-dihydro-2H,5H-pyrano[3,2-c]quinolin-5-one |
Canonical SMILES (Daylight) | CC1(Oc2c(c(=O)n(C)c3c2cccc3)CC1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304207 |
ChemSpider ID | 528757 |
ChEMBL ID | 22966 |
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, 7:56:48 (hh:mm:ss) |
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