Molecule Type | heteromolecule |
Residue Name (RNME) | 49AR |
Formula | C24H21N3O6 |
IUPAC InChI Key | BKPQSPSXXZZMBL-IBGZPJMESA-N |
IUPAC InChI | InChI=1S/C24H21N3O6/c1-13-9-22(29)33-20-11-15(5-6-16(13)20)32-12-21(28)25-14-4-7-18-17(10-14)24(31)27-8-2-3-19(27)23(30)26-18/h4-7,9-11,19H,2-3,8,12H2,1H3,(H,25,28)(H,26,30)/t19-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)COc1ccc2c(c1)oc(=O)cc2C |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613243 |
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 | 0:02:03 (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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