Molecule Type | heteromolecule |
Residue Name (RNME) | J4Y8 |
Formula | C21H17F3N2O |
IUPAC InChI Key | OQWAKVBDDWINCW-HXUWFJFHSA-N |
IUPAC InChI | InChI=1S/C21H17F3N2O/c22-21(23,24)20(13-12-15-10-11-15)19(27)25-17-8-4-5-9-18(17)26(20)14-16-6-2-1-3-7-16/h1-9,15H,10-11,14H2,(H,25,27)/t20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1Nc2ccccc2N([C@@]1(C#CC1CC1)C(F)(F)F)Cc1ccccc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769298 |
ChEMBL ID | 301996 |
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 | 2:59:26 (hh:mm:ss) |
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