Molecule Type | heteromolecule |
Residue Name (RNME) | LCDV |
Formula | C15H14Cl2N2 |
IUPAC InChI Key | OBKCQTGBMZHBFE-CQSZACIVSA-N |
IUPAC InChI | InChI=1S/C15H14Cl2N2/c16-12-6-5-10(9-13(12)17)19-8-7-14(18)11-3-1-2-4-15(11)19/h1-6,9,14H,7-8,18H2/t14-/m1/s1 |
IUPAC Name | |
Common Name | (4R)-1-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-4-quinolinamine |
Canonical SMILES (Daylight) | N[C@@H]1CCN(c2c1cccc2)c1ccc(c(c1)Cl)Cl |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249528 |
ChemSpider ID | 26379216 |
ChEMBL ID | 1643509 |
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 | 22:09:22 (hh:mm:ss) |
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