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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 | Template |
Total Processing Time | 1 day, 8:43:08 (hh:mm:ss) |
Error recorded | B3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
Molecule Type | heteromolecule |
Residue Name (RNME) | YLZ7 |
Formula | C13H8N5ONa |
IUPAC InChI Key | GMLFKOQUTIFMKZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H9N5O.Na/c19-18-17-13-10-5-1-2-6-11(10)15-12(16-13)9-4-3-7-14-8-9;/h1-8H,(H,17,19); |
IUPAC Name | sodium oxido-(2-pyridin-3-ylquinazolin-4-yl)diazene |
Common Name | |
Canonical SMILES (Daylight) | [O-]/N=N/C1=[N]=[C](=[N]=[C]2=CC=CC=C12)C1=CC=[CH]=[N]=C1.[Na+] |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 152499 |
ChEMBL ID | 2079817 |
Visibility | Public |
Molecule Tags |
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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.