Molecule Type | heteromolecule |
Residue Name (RNME) | HGW3 |
Formula | C20H22FN3O6 |
IUPAC InChI Key | RYXMAQZEPXFRNU-XPTSAGLGSA-N |
IUPAC InChI | InChI=1S/C20H22FN3O6/c1-9-6-23(8-14(22-9)20(28)29)16-13(21)5-11-15(18(16)30-2)24(10-3-4-10)7-12(17(11)25)19(26)27/h5,7,9-10,14,22H,3-4,6,8H2,1-2H3,(H,26,27)(H,28,29)/t9-,14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(N2C[C@H](C)N[C@@H](C2)C(=O)O)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1 |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714718 |
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 | 0:09:15 (hh:mm:ss) |
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