Molecule Type | heteromolecule |
Residue Name (RNME) | SLOK |
Formula | C19H19FN2O2 |
IUPAC InChI Key | LPRHGPHNJHYXFG-KRWDZBQOSA-N |
IUPAC InChI | InChI=1S/C19H19FN2O2/c1-11-8-13(9-12(2)18(11)24-3)17(23)19-21-10-16(22-19)14-6-4-5-7-15(14)20/h4-10,17,21,23H,1-3H3/t17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(C)cc(cc1C)[C@@H](C1=[N]=[C](=CN1)c1ccccc1F)O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741538 |
ChEMBL ID | 1975252 |
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 | 3:16:05 (hh:mm:ss) |
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