Molecule Type | heteromolecule |
Residue Name (RNME) | LJOE |
Formula | C22H22ClN6O |
IUPAC InChI Key | CRVAESQYSJDKFJ-DNTJNYDQSA-N |
IUPAC InChI | InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-12,24,30H,2-3,13-14H2,1H3/b20-8+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N1=NN=[C](=N1)c1c(cccc1)c1ccc(cc1)Cn1/c(=C/CCC)/[nH]c(Cl)c1CO |
Number of atoms | 52 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 606187 |
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 | 10:07:21 (hh:mm:ss) |
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