Molecule Type | heteromolecule |
Residue Name (RNME) | 6Z87 |
Formula | C22H35N2 |
IUPAC InChI Key | SGYSFNYZWQELPI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H35N2/c1-3-4-5-6-7-8-9-10-11-14-17-24-19(2)18-21(23)20-15-12-13-16-22(20)24/h12-13,15-16,18H,3-11,14,17,23H2,1-2H3 |
IUPAC Name | 1-dodecyl-2-methylquinolin-1-ium-4-amine |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568830 |
ChEMBL ID | 2110860 |
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 | 4 days, 11:35:52 (hh:mm:ss) |
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