Molecule Type | heteromolecule |
Residue Name (RNME) | 2Y62 |
Formula | C19H21ClF3N5O2 |
IUPAC InChI Key | JIKHMXYLOFRHRB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H22ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27-28H,8-11,24-25H2,(H,26,29) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH2]=C(N)NOCCNC(=O)Cc1c(Cl)ccc(c1F)NCC(F)(F)c1ccccc1 |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313537 |
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 | 0:04:29 (hh:mm:ss) |
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