Molecule Type | heteromolecule |
Residue Name (RNME) | CUBT |
Formula | C17H15NO2 |
IUPAC InChI Key | FMDGBNOKORNXFS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H15NO2/c1-11(2)17-15(13-5-3-4-6-14(13)20-17)16(19)12-7-9-18-10-8-12/h3-11H,1-2H3 |
IUPAC Name | (2-propan-2-yl-1-benzofuran-3-yl)-pyridin-4-ylmethanone |
Common Name | inicarone |
Canonical SMILES (Daylight) | O=C(c1c(oc2c1cccc2)C(C)C)C1=CC=[N]=[CH]=C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338004 |
ChemSpider ID | 59226 |
ChEMBL ID | 2104363 |
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 | 1 day, 7:31:08 (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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