Molecule Type | heteromolecule |
Residue Name (RNME) | BHU9 |
Formula | C23H16ClN3O |
IUPAC InChI Key | ILLRONNNOWNERE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H16ClN3O/c1-26-19-10-6-5-9-18(19)22-20(23(26)28)21(15-7-3-2-4-8-15)25-27(22)17-13-11-16(24)12-14-17/h2-14H,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)n1nc(c2c1c1ccccc1n(c2=O)C)c1ccccc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769336 |
ChEMBL ID | 45871 |
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 | 3:07:57 (hh:mm:ss) |
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