All the DC-DFT calculations were performed using the Q-Chem software. For consistency with previous work, DFT-optimized crystal structures for axitinib, ROY, and molecule X, along with their intramolecular conformations, were taken directly from Ref. 26. B86bPBE+XDM crystal energies and gas-phase monomer calculations for use in Eq. ( ) were also taken from Ref. 26. All other gas-phase DFT single-point energy calculations were performed using the aug-cc-pVQZ basis set and the SG-2 integration grid. We use the D3 dispersion correction with BeckeJohnson damping, DFT+D3(BJ). Density sensitivities S in Eq. ( ) were evaluated using the SCAN functional for Ẽ[ρ], with aug-cc-pVQZ basis set.