Molecule Type | heteromolecule |
Residue Name (RNME) | OR47 |
Formula | C26H26ClN2O |
IUPAC InChI Key | JNADYVKAFLKWQI-OKRZLJQQSA-N |
IUPAC InChI | InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-10,13-16,18,26,30H,11-12,17,19H2,1H3/b18-6+/t26-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(C[C@@H](c1ccc(cc1)Cl)O)C/C=C/N1c2ccccc2CCc2c1cccc2 |
Number of atoms | 56 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 603948 |
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 | 7:18:11 (hh:mm:ss) |
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