Molecule Type | heteromolecule |
Residue Name (RNME) | 47VS |
Formula | C21H16Cl2FNO2 |
IUPAC InChI Key | NCPNMLBFWRMSIU-UKRRQHHQSA-N |
IUPAC InChI | InChI=1S/C21H16Cl2FNO2/c22-16-6-3-12(7-17(16)23)15-10-20(27)25-18-8-13(9-19(26)21(15)18)11-1-4-14(24)5-2-11/h1-7,13,15H,8-10H2,(H,25,27)/t13-,15-/m1/s1 |
IUPAC Name | (4R,7R)-4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)[C@@H]1CC2=C(C(=O)C1)[C@H](CC(=O)N2)c1ccc(c(c1)Cl)Cl |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713915 |
ChEMBL ID | 592117 |
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 | 1:29:45 (hh:mm:ss) |
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