Molecule Type | heteromolecule |
Residue Name (RNME) | K6AF |
Formula | C18H16ClN7O |
IUPAC InChI Key | ZRTNXMFRCIIMEV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H16ClN7O/c19-8-12-2-1-3-14(6-12)22-18(27)20-10-15-11-26(25-23-15)16-5-4-13-9-21-24-17(13)7-16/h1-7,9,11H,8,10H2,(H,21,24)(H2,20,22,27) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ClCc1cccc(c1)NC(=O)NC[C]1=[N]=NN(C=1)c1ccc2c(c1)[nH]nc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748946 |
ChEMBL ID | 2381858 |
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 | 3:49:03 (hh:mm:ss) |
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