Molecule Type | heteromolecule |
Residue Name (RNME) | Y2LX |
Formula | C14H18N2O |
IUPAC InChI Key | OSSOJMYGLLFNEL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H18N2O/c1-11-7-6-8-12(2)13(11)15-14(17)16-9-4-3-5-10-16/h3-4,6-8H,5,9-10H2,1-2H3,(H,15,17) |
IUPAC Name | N-(2,6-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide |
Common Name | N-(2,6-Dimethylphenyl)-3,6-dihydro-1(2H)-pyridinecarboxamide |
Canonical SMILES (Daylight) | N(C(=O)N1CC=CCC1)c1c(cccc1C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323582 |
ChemSpider ID | 20303898 |
ChEMBL ID | 1413429 |
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 | 21:14:12 (hh:mm:ss) |
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