Molecule Type | heteromolecule |
Residue Name (RNME) | 1B9O |
Formula | C20H21F2N3O6 |
IUPAC InChI Key | ZWSUIBLPIKFGCC-OJICRYGUSA-N |
IUPAC InChI | InChI=1S/C20H21F2N3O6/c1-8-3-13(8)25-5-10(19(27)28)17(26)9-4-11(21)16(18(31-2)15(9)25)24-6-12(20(29)30)23-14(22)7-24/h4-5,8,12-14,23H,3,6-7H2,1-2H3,(H,27,28)(H,29,30)/t8-,12-,13-,14+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(N2C[C@@H](F)N[C@H](C2)C(=O)O)c(F)cc2c1n(cc(c2=O)C(=O)O)[C@@H]1C[C@H]1C |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714732 |
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 | 0:08:03 (hh:mm:ss) |
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