Molecule Type | heteromolecule |
Residue Name (RNME) | BKH8 |
Formula | C22H29N2O |
IUPAC InChI Key | OYNFRHJGYUSCMK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H29N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21,23H,2,13-18H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC(=O)N(c1ccccc1)C1CC[NH](CC1)CCc1ccccc1 |
Number of atoms | 54 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 26780 |
Clinial Phase (ChEMBL) | 4 |
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 | 34 days, 22:59:59 (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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