Molecule Type | heteromolecule |
Residue Name (RNME) | MYW6 |
Formula | C15H16N4 |
IUPAC InChI Key | PZZQHBYVPBGUOX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H17N4/c16-14-13-12(10-7-3-4-8-11(10)17-14)18-15(19-13)9-5-1-2-6-9/h3-4,7-9,14,17H,1-2,5-6,16H2 |
IUPAC Name | |
Common Name | 2-Cyclopentyl-5H-imidazo[4,5-c]quinolin-4-amine |
Canonical SMILES (Daylight) | N[C@@H]1C2=[N]=[C](=[N]=C2c2c(N1)cccc2)C1CCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304073 |
ChemSpider ID | 23117895 |
ChEMBL ID | 19970 |
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 | 2 days, 5:29:15 (hh:mm:ss) |
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