Molecule Type | heteromolecule |
Residue Name (RNME) | PYLA |
Formula | C23H28N2O |
IUPAC InChI Key | XKAHEPYQQNIONO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H28N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25-26H,4-5,8,12-15,24H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc2c(c1)C(=C[NH2]2)CCCC[NH]1CCC(=CC1)c1ccccc1 |
Number of atoms | 54 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 363454 |
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 | 0:12:08 (hh:mm:ss) |
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