Molecule Type | heteromolecule |
Residue Name (RNME) | MEEA |
Formula | C27H26F3N2O |
IUPAC InChI Key | YISZTIDTUDPVAF-HHHXNRCGSA-N |
IUPAC InChI | InChI=1S/C27H26F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,31,33H,1-2,13-15,17H2/t27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)[C@@H](CCC[NH]1CCc2c(C1)c1cc(F)ccc1n2c1ccc(cc1)F)O |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568862 |
ChEMBL ID | 57241 |
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 | 4 days, 12:37:17 (hh:mm:ss) |
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