Molecule Type | heteromolecule |
Residue Name (RNME) | W71D |
Formula | C20H29N2O5 |
IUPAC InChI Key | XTPQLRQECCLKCC-JPLJXNOCSA-N |
IUPAC InChI | InChI=1S/C20H30N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h3-6,8-9,16-21,23-26H,1-2,7,10-13H2/t16-,17-,18-,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=CO[C@@H]([C@@H](NC(=C)[C@@H](N1CCC[C@H]1C(O)O)O)CCc1ccccc1)O |
Number of atoms | 56 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 686874 |
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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