| Molecule Type | heteromolecule |
| Residue Name (RNME) | 38FU |
| Formula | C18H15FN7O |
| IUPAC InChI Key | DGBFHJOREDLDRP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H17FN7O/c1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26/h3-10,15,24H,2H2,1H3,(H2,21,25,27) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCNC(=O)NC1=[N]=C2[C@H](N1)C(=C(C(=C2)c1cccnc1)F)n1cccn1 |
| Number of atoms | 42 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1755120 |
| ChEMBL ID | 3356997 |
| 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 | 3:34:11 (hh:mm:ss) |
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