Molecule Type | heteromolecule |
Residue Name (RNME) | A8IT |
Formula | C26H27N3O2 |
IUPAC InChI Key | VEDBLKDFKWTFAL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H27N3O2/c1-28-13-15-29(16-14-28)26(31)21-7-5-18(6-8-21)17-27-25(30)23-12-11-20-10-9-19-3-2-4-22(23)24(19)20/h2-8,11-12H,9-10,13-17H2,1H3,(H,27,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(CC1)C(=O)c1ccc(cc1)CNC(=O)c1ccc2c3c1cccc3CC2 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701755 |
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 | 0:03:03 (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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