Molecule Type | heteromolecule |
Residue Name (RNME) | BEFE |
Formula | C20H14N5 |
IUPAC InChI Key | MXYDKYMVDWJQGX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H16N5/c1-14-7-9-15(10-8-14)18-11-17-19-21-12-23-24(19)13-22-20(17)25(18)16-5-3-2-4-6-16/h2-13,18H,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1)[C@@H]1C=C2C(=[N]=Cn3c2ncn3)N1c1ccccc1 |
Number of atoms | 39 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1182215 |
ChEMBL ID | 1277086 |
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 | 2:52:40 (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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