Molecule Type | heteromolecule |
Residue Name (RNME) | RLY8 |
Formula | C21H23F2N3O5 |
IUPAC InChI Key | RBKHPGCMGJGYBZ-NSLUBLRVSA-N |
IUPAC InChI | InChI=1S/C21H23F2N3O5/c1-3-10-4-15(10)26-7-13(21(29)30)19(28)12-5-14(22)18(20(31-2)17(12)26)25-6-11(9-27)24-16(23)8-25/h5,7,9-11,15-16,24H,3-4,6,8H2,1-2H3,(H,29,30)/t10-,11-,15+,16-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@@H]1N[C@@H](F)CN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)[C@H]1C[C@H]1CC |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714733 |
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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