Molecule Type | heteromolecule |
Residue Name (RNME) | AGT1 |
Formula | C16H16N2 |
IUPAC InChI Key | BVKYRMJSEMLLDS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H17N2/c1-2-4-16-13(3-1)9-14(10-17-16)15-11-18-7-5-12(15)6-8-18/h1-4,9-13H,5-8H2 |
IUPAC Name | |
Common Name | 3-(1-Azabicyclo[2.2.2]oct-2-en-3-yl)quinoline |
Canonical SMILES (Daylight) | c1ccc2=[N]=[CH]=C(C=c2c1)C1=CN2CC[C@H]1CC2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275136 |
ChemSpider ID | 24699675 |
ChEMBL ID | 478340 |
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, 12:51:02 (hh:mm:ss) |
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