Molecule Type | heteromolecule |
Residue Name (RNME) | KHWR |
Formula | C23H21N5O2 |
IUPAC InChI Key | KOZQBLLPSONOHT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H24N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-10,12-13H,11,24H2,1-3H3,(H2,26,27,28,29) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cccc2c1CC=[N]=C2N |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337981 |
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 | 2:26:00 (hh:mm:ss) |
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