| Molecule Type | heteromolecule |
| Residue Name (RNME) | 0Y5I |
| Formula | C22H15N4O2 |
| IUPAC InChI Key | RKYJXHSTWYNCHN-GOSISDBHSA-N |
| IUPAC InChI | InChI=1S/C22H17N4O2/c27-21-16-10-6-12-23-19(16)26-20(18(25-21)13-14-7-2-1-3-8-14)24-17-11-5-4-9-15(17)22(26)28/h1-10,12,18H,11,13H2,(H,25,27)/t18-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C1N[C@H](Cc2ccccc2)C2=[N]=C3C(=CC=CC3)C(=O)N2c2c1cccn2 |
| Number of atoms | 43 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1825955 |
| ChEMBL ID | 3301808 |
| 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 | 4:38:05 (hh:mm:ss) |
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