Molecule Type | heteromolecule |
Residue Name (RNME) | H8I7 |
Formula | C14H15ClN2O3 |
IUPAC InChI Key | CTVQNEVLCGSTKL-CXUHLZMHSA-N |
IUPAC InChI | InChI=1S/C14H15ClN2O3/c1-19-16-9-11-3-2-8-17(10-11)14(18)20-13-6-4-12(15)5-7-13/h3-7,9H,2,8,10H2,1H3/b16-9+ |
IUPAC Name | (4-chlorophenyl) 3-[(E)-methoxyiminomethyl]-5,6-dihydro-2H-pyridine-1-carboxylate |
Common Name | Itameline |
Canonical SMILES (Daylight) | CO/N=C/C1=CCCN(C1)C(=O)Oc1ccc(cc1)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338059 |
ChemSpider ID | 7845508 |
ChEMBL ID | 2105092 |
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, 5:02:14 (hh:mm:ss) |
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