Molecule Type | heteromolecule |
Residue Name (RNME) | CBAH |
Formula | C23H21F2N2O4 |
IUPAC InChI Key | ZSKCJQQJUSIIKJ-LLVKDONJSA-N |
IUPAC InChI | InChI=1S/C23H21F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23H,3-4,9,26H2,1H3,(H,29,30)/t11-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(Oc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)c1ccc2c(c1)C[NH2][C@@H]2C)F |
Number of atoms | 52 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1670349 |
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 | 0:03:23 (hh:mm:ss) |
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