Molecule Type | heteromolecule |
Residue Name (RNME) | FIWK |
Formula | C23H29FN4O2 |
IUPAC InChI Key | CEBOAJZHNCUJEY-RDBJHZDPSA-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/h4-7,9,11,14,16,22-23,26-27,29H,1-3,8,10,12-13,25H2/b18-9-/t16-,22+,23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1cc2ON[C@@H](c2cc1)[C@@H]1CC[NH](C=C1)C/C=C\1/C(=C)[NH2]C2=CCCCN2[C@H]1O |
Number of atoms | 59 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 698371 |
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 | 14:29:05 (hh:mm:ss) |
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