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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 | 1:04:05 (hh:mm:ss) |
Error recorded | Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
Molecule Type | heteromolecule |
Residue Name (RNME) | 05YR |
Formula | C23H19N5O3S |
IUPAC InChI Key | YKDKUNJUBYTFOL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H20N5O3S/c1-15-7-8-18(13-19(15)26-21(30)16-5-3-2-4-6-16)25-20(29)14-32-23-28-27-22(31-23)17-9-11-24-12-10-17/h2-9,11-13H,10,14H2,1H3,(H,25,29)(H,26,30) |
IUPAC Name | |
Common Name | N-{2-Methyl-5-[({[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanylacetyl)amino]phenylbenzamide |
Canonical SMILES (Daylight) | O=C(Nc1ccc(c(c1)NC(=O)c1ccccc1)C)CSc1nnc(o1)C1=CC=[N]=CC1 |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313320 |
ChemSpider ID | 3119894 |
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.