Molecule Type | heteromolecule |
Residue Name (RNME) | CWI9 |
Formula | C12H12F2N2O2 |
IUPAC InChI Key | KRIKWUNOPDPVSV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H13F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-4,12,17-18H,5H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1C(=[N]=C(N1C)C)Cc1cc(F)c(c(c1)F)O |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363300 |
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 day, 1:34:26 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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