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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 | 1:10:18 (hh:mm:ss) |
Error recorded | Final coordinates of failed run (F1C) were missing. This most often occures when there is a problem with the submitted structure, check protonation states and connectivities |
Molecule Type | heteromolecule |
Residue Name (RNME) | BX8J |
Formula | C16H13N3O3 |
IUPAC InChI Key | IGSQNTKIWGTFSG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13N3O3/c1-21-13-6-2-4-11(8-13)15-9-14(19-22-15)16(20)18-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,20) |
IUPAC Name | 5-(3-methoxyphenyl)-N-pyridin-3-yl-1,2-oxazole-3-carboxamide |
Common Name | 5-(3-Methoxyphenyl)-N-(3-pyridinyl)-1,2-oxazole-3-carboxamide |
Canonical SMILES (Daylight) | COc1cccc(c1)c1onc(c1)C(=O)NC1=CC=[CH]=[N]=C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320161 |
ChemSpider ID | 3714292 |
ChEMBL ID | 1299983 |
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.