Molecule Type | heteromolecule |
Residue Name (RNME) | 2AFY |
Formula | C15H9ClN4O |
IUPAC InChI Key | OOYBRMWZEQNLPS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10ClN4O/c16-10-6-7-12-11(8-10)14-18-13(9-4-2-1-3-5-9)19-20(14)15(21)17-12/h1-8,11,21H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ClC1=CC=[C]2=[N]=C(N3C(=[N]=[C](=N3)c3ccccc3)C2=C1)O |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 158060 |
ChEMBL ID | 318199 |
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 | 1 day, 22:04:13 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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