Molecule Type | heteromolecule |
Residue Name (RNME) | CGB1 |
Formula | C22H22ClN6O |
IUPAC InChI Key | AKZJOGVIXZPTEX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H25ClN6O/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/h4-7,9-12,19,27-28,30H,2-3,8,13-14H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC1=[N]=C([C@@H](N1Cc1ccc(cc1)c1ccccc1[C]1=NNNN=1)CO)Cl |
Number of atoms | 52 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 606186 |
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 | 5:19:29 (hh:mm:ss) |
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