Molecule Type | heteromolecule |
Residue Name (RNME) | Y65C |
Formula | C25H23ClN2O7 |
IUPAC InChI Key | BFYRHDVAEJIBON-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3 |
IUPAC Name | [2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)OC(C(=O)O[C@H](COC(=O)C1=CC=[CH]=[N]=C1)COC(=O)C1=CC=[CH]=[N]=C1)(C)C |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568822 |
ChEMBL ID | 2106582 |
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, 13:09:47 (hh:mm:ss) |
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