Molecule Type | heteromolecule |
Residue Name (RNME) | LMD1 |
Formula | C20H22FN3O5 |
IUPAC InChI Key | GORUOKGBFKARON-QWRGUYRKSA-N |
IUPAC InChI | InChI=1S/C20H22FN3O5/c1-10-6-23(7-11(9-25)22-10)17-15(21)5-13-16(19(17)29-2)24(12-3-4-12)8-14(18(13)26)20(27)28/h5,8-12,22H,3-4,6-7H2,1-2H3,(H,27,28)/t10-,11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@H]1N[C@@H](C)CN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1 |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714717 |
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 | 0:08:58 (hh:mm:ss) |
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