Molecule Type | heteromolecule |
Residue Name (RNME) | 7RO4 |
Formula | C15H10F5N3O2 |
IUPAC InChI Key | FYKLNSFQZHRISN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10F5N3O2/c16-14(17,15(18,19)20)7-23-11-10(12(24)13(11)25)22-6-9-3-1-8(5-21)2-4-9/h1-4,22-23H,6-7H2 |
IUPAC Name | 4-[[[3,4-dioxo-2-(2,2,3,3,3-pentafluoropropylamino)-1-cyclobutenyl]amino]methyl]benzonitrile |
Common Name | 4-[({3,4-Dioxo-2-[(2,2,3,3,3-pentafluoropropyl)amino]-1-cyclobuten-1-ylamino)methyl]benzonitrile |
Canonical SMILES (Daylight) | FC(F)(F)C(F)(F)CNC1=C(C(=O)C1=O)NCc1ccc(cc1)C#N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304094 |
ChemSpider ID | 8865141 |
ChEMBL ID | 281790 |
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 | 2 days, 11:25:43 (hh:mm:ss) |
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