| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9QIV |
| Formula | C16H17ClN5O2 |
| IUPAC InChI Key | MFUSKGPTNSXMQM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H19ClN5O2/c1-3-8-21-14-11(15(23)22(9-4-2)16(21)24)19-13(20-14)10-6-5-7-18-12(10)17/h5-7,14,20H,3-4,8-9H2,1-2H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCN1C(=O)N(CCC)C(=O)C2=[N]=C(N[C@@H]12)c1cccnc1Cl |
| Number of atoms | 41 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1402187 |
| ChEMBL ID | 90037 |
| 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 | 1:48:03 (hh:mm:ss) |
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