Molecule Type | heteromolecule |
Residue Name (RNME) | LS9W |
Formula | C16H15N3 |
IUPAC InChI Key | PHXURIDGLZVHRC-ACCUITESSA-N |
IUPAC InChI | InChI=1S/C16H17N3/c1-2-9-18-15(7-1)11-13-5-4-10-19-16(13)14-6-3-8-17-12-14/h1,6-9,11-12H,2-5,10H2/b13-11+ |
IUPAC Name | |
Common Name | (3E)-3-(2-Pyridinylmethylene)-3,4,5,6-tetrahydro-2,3'-bipyridine |
Canonical SMILES (Daylight) | [CH]1=CC=C(C=[N]=1)C1=NCCC/C/1=C\[C]1=CC=CC=[N]=1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274963 |
ChemSpider ID | 24689914 |
ChEMBL ID | 457543 |
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, 3:17:13 (hh:mm:ss) |
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