Molecule Type | heteromolecule |
Residue Name (RNME) | N6RT |
Formula | C17H20F3N2O2 |
IUPAC InChI Key | KAPJZEVMUSAIGW-TXEJJXNPSA-N |
IUPAC InChI | InChI=1S/C17H21F3N2O2/c1-11-7-22(8-12(2)24-11)9-15-10-23-16(21-15)13-3-5-14(6-4-13)17(18,19)20/h3-6,11-12,22H,7-10H2,1-2H3/t11-,12+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1O[C@H](C)C[NH](C1)CC1=[N]=C(OC1)c1ccc(cc1)C(F)(F)F |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1737566 |
ChEMBL ID | 1859386 |
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 | 1:32:09 (hh:mm:ss) |
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