Molecule Type | heteromolecule |
Residue Name (RNME) | OKVY |
Formula | C19H18F3N2O2 |
IUPAC InChI Key | DDQLUCJVYJOMQZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H19F3N2O2/c1-13-2-6-15(7-3-13)18-24-16(12-25-18)11-23-10-14-4-8-17(9-5-14)26-19(20,21)22/h2-9H,10-12,23H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(Oc1ccc(cc1)C[NH2]CC1=[N]=C(OC1)c1ccc(cc1)C)(F)F |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1737594 |
ChEMBL ID | 1859650 |
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 | 2:32:28 (hh:mm:ss) |
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