Molecule Type | heteromolecule |
Residue Name (RNME) | 9WPO |
Formula | C23H25N3O2 |
IUPAC InChI Key | QYDZPKGISRYQMI-OXJNMPFZSA-N |
IUPAC InChI | InChI=1S/C23H25N3O2/c1-15(2)11-12-26-14-16(17-7-4-6-10-21(17)26)13-20-23(28)24-19-9-5-3-8-18(19)22(27)25-20/h3-11,16,20H,12-14H2,1-2H3,(H,24,28)(H,25,27)/t16-,20+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=CCN1C[C@@H](c2c1cccc2)C[C@H]1NC(=O)c2c(NC1=O)cccc2)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364800 |
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 | 0:10:06 (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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