While this method does indeed yield a more diverse set of conformers, it remains essential to confirm the energetic and mechanical stability of these molecular structures, especially, taking into account the treatment of MBD interactions. To maintain consistency with our earlier publication of the QM7-X dataset for small organic molecules, we have conducted the geometry optimization calculations utilizing the DFTB3+MBD level of theory. Moreover, to construct a dataset that can be used to understand the influence of molecule-solvent interaction on the physicochemical properties of large drug-like molecules, our generation procedure considers the optimization of structures in gas phase and in implicit water described by the GBSA model, as implemented in the DFTB+ code . We have stored the gas-phase and solvated optimized structures into two subsets named AQM-gas and AQM-sol, respectively. These DFTB calculations were performed by interfacing DFTB+ code with the Atomic Simulation Environment (ASE) . Despite the majority of these molecular structures being identified as local minima at the DFTB3+MBD level, both in gas phase and in implicit water, it is worth mentioning that some of them are situated at saddle points on the respective PES.