Molecule Type | heteromolecule |
Residue Name (RNME) | L9IK |
Formula | C17H23ClN2O |
IUPAC InChI Key | GIEYLMAGASWTCQ-ZYBWJBSQSA-N |
IUPAC InChI | InChI=1S/C17H23ClN2O/c1-17(2,3)21-19-16-11-20-9-8-14(15(16)10-20)12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3/b19-16+/t14-,15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)[C@@H]1CCN2C[C@@H]1/C(=N/OC(C)(C)C)/C2 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769127 |
ChEMBL ID | 295880 |
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 | 2:02:24 (hh:mm:ss) |
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