| Molecule Type | heteromolecule |
| Residue Name (RNME) | V38V |
| Formula | C16H17N9O |
| IUPAC InChI Key | PVJWTJIICHFYIN-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H17N9O/c1-24-14-12(21-16(24)25-19-8-9-20-25)13(17)22-15(23-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,18,26H,6-7,17H2,1H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | Oc1ccc(cc1)CCN[C]1=[N]=[C](=[C]2=[N]=C(N(C2=[N]=1)C)n1nccn1)N |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1748944 |
| ChEMBL ID | 2381763 |
| 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 | 2:24:04 (hh:mm:ss) |
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