Molecule Type | heteromolecule |
Residue Name (RNME) | XXQ6 |
Formula | C16H13Cl2FN2O2 |
IUPAC InChI Key | HXMHWKPUYLJIJN-AWEZNQCLSA-N |
IUPAC InChI | InChI=1S/C16H13Cl2FN2O2/c1-8-11(7-20)14(10-4-3-9(19)5-12(10)18)15(16(22)23-2)13(6-17)21-8/h3-5,14,21H,6H2,1-2H3/t14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)C1=C(CCl)NC(=C([C@@H]1c1ccc(cc1Cl)F)C#N)C |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371198 |
ChEMBL ID | 1094801 |
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 days, 0:26:04 (hh:mm:ss) |
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