Molecule Type | heteromolecule |
Residue Name (RNME) | 2CLP |
Formula | C21H25ClN6O2 |
IUPAC InChI Key | WUDRKFBJNSSDSF-DJNXLDHESA-N |
IUPAC InChI | InChI=1S/C21H26ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,16-17,24,29H,6-8,10-12,23H2,(H,27,30)/t16?,17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC[C@@H](c1ccc(cc1)Cl)NC(=O)[C@]1(N)CCN(CC1)C1=[N]=[CH]=[N]=C2[C@@H]1C=CN2 |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302822 |
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 | 0:02:05 (hh:mm:ss) |
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