Molecule Type | heteromolecule |
Residue Name (RNME) | 2NOL |
Formula | C23H29FN4O2 |
IUPAC InChI Key | AGVSTOXHWVKZIV-QJIFYWSCSA-N |
IUPAC InChI | InChI=1S/C23H29FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h4-7,11,14-15,29H,2-3,8-10,12-13,25-26H2,1H3/b22-16-/t15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1cc2O[NH2]/C(=C/3\CCN(C=C3)CCC3=C(N4C(=CCCC4)[NH2][C@@H]3C)O)/c2cc1 |
Number of atoms | 59 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 698456 |
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 | 23:19:06 (hh:mm:ss) |
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