Molecule Type | heteromolecule |
Residue Name (RNME) | 1JEI |
Formula | C24H26N2O5 |
IUPAC InChI Key | SBFUJSALXHQJHO-DOKVEQSASA-N |
IUPAC InChI | InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h2-11,14-15,22-25,27-30H,1,12-13,16H2/b20-14-/t23-,24+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H](O)CN1[C@H](O)C(=CCc2ccccc12)N/C(=C\Cc1ccccc1)/[C@@H](O)OC=C |
Number of atoms | 57 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 700416 |
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 | 12:24:07 (hh:mm:ss) |
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