| Molecule Type | heteromolecule |
| Residue Name (RNME) | G1F0 |
| Formula | C19H20F3N7O2 |
| IUPAC InChI Key | ZBMMVRNAGQAGJQ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H21F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1,3-6,28H,2,7-9,11H2,(H,27,30)(H4,24,25,29) |
| IUPAC Name | |
| Common Name | N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenylacetamide |
| Canonical SMILES (Daylight) | NC(=NOCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)C2=[N]=CCC=C2)c1F)N |
| Number of atoms | 51 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 316315 |
| ChemSpider ID | 8043300 |
| 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 | 0:03:28 (hh:mm:ss) |
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