Molecule Type | heteromolecule |
Residue Name (RNME) | K2KO |
Formula | C26H25F5N4O2S |
IUPAC InChI Key | CUYLHLLGYQTBBV-CEYNDMKZSA-N |
IUPAC InChI | InChI=1S/C26H25F5N4O2S/c1-34-24(21-7-6-20(27)11-22(21)28)12-23(32-34)16-3-2-15-9-18-4-5-19(10-17(15)8-16)25(18)13-35(14-26(29,30)31)38(36,37)33-25/h2-3,6-8,11-12,18-19,33H,4-5,9-10,13-14H2,1H3/t18-,19+,25-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(c(c1)F)c1cc(nn1C)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]21CN(S(=O)(=O)N2)CC(F)(F)F |
Number of atoms | 63 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 459016 |
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 | 0:04:07 (hh:mm:ss) |
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