Molecule Type | heteromolecule |
Residue Name (RNME) | 7BFK |
Formula | C22H26FN3O6 |
IUPAC InChI Key | LQQSFQJYJGGAHG-KUDNYVPYSA-N |
IUPAC InChI | InChI=1S/C22H26FN3O6/c1-4-11-5-16(11)26-8-13(21(28)29)19(27)12-6-14(23)18(20(32-3)17(12)26)25-7-10(2)24-15(9-25)22(30)31/h6,8,10-11,15-16,24H,4-5,7,9H2,1-3H3,(H,28,29)(H,30,31)/t10-,11-,15-,16+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(OC)c(N1C[C@H](C)N[C@@H](C1)C(=O)O)c(c2)F |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714730 |
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 | 0:08:11 (hh:mm:ss) |
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