| Molecule Type | heteromolecule |
| Residue Name (RNME) | P70T |
| Formula | C22H13BrCl2N5O2 |
| IUPAC InChI Key | JQEMZSCSTNVMHX-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C22H15BrCl2N5O2/c23-16-9-12(1-4-18(16)25)21(31)29-13-2-5-17(24)15(10-13)22(32)30-14-3-6-19(28-11-14)20-26-7-8-27-20/h1-11,14H,(H,26,27)(H,29,31)(H,30,32) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(c1cc(ccc1Cl)NC(=O)c1ccc(c(c1)Br)Cl)N[C@@H]1C=CC(=[N]=C1)c1ncc[nH]1 |
| Number of atoms | 45 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1960670 |
| ChEMBL ID | 3393896 |
| 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 | 4:34:49 (hh:mm:ss) |
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