Molecule Type | heteromolecule |
Residue Name (RNME) | 9S1C |
Formula | C18H18FN3O4 |
IUPAC InChI Key | GJFUBJYKONCFRZ-MRXNPFEDSA-N |
IUPAC InChI | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h3,5,7-8,16,18,23-25H,1,4,6,9H2,2H3/t16-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(C=C1)c1c(F)cc2c3c1OCC(=C)N3C=C([C@@H]2O)C(O)O |
Number of atoms | 44 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 591613 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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