Molecule Type | heteromolecule |
Residue Name (RNME) | SC0O |
Formula | C26H20FN7O3 |
IUPAC InChI Key | JJJKUMRAJQUFLS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H21FN7O3/c1-33-15-19(13-30-33)18-11-28-26(29-12-18)31-20-4-2-3-16(9-20)14-34-24(35)8-7-23(32-34)17-5-6-21(25(36)37)22(27)10-17/h2-13,15,18,31H,14H2,1H3,(H,36,37) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cn1ncc(c1)C1C=[N]=[C](=[N]=C1)Nc1cccc(c1)Cn1nc(ccc1=O)c1ccc(c(c1)F)C(=O)O |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 548401 |
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 | 0:04:08 (hh:mm:ss) |
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