Molecule Type | heteromolecule |
Residue Name (RNME) | WHYQ |
Formula | C26H18N4O2 |
IUPAC InChI Key | LKZVKRRGIFIXTC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H20N4O2/c31-19-7-1-15(2-8-19)25-27-21-11-5-17(13-23(21)29-25)18-6-12-22-24(14-18)30-26(28-22)16-3-9-20(32)10-4-16/h1-10,13-14,29-32H,11-12H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C1=[N]=C2C(=CC(=CC2)C2=CCC3=[N]=C(NC3=C2)c2ccc(cc2)O)N1 |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458695 |
ChEMBL ID | 34682 |
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 days, 12:04:13 (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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