7 Approaches To Enhance The GPCR Compound Library Without The Need For Investing Additional

370??). The LUMO and HOMO (Figure?11) of two interacting molecules clearly show that the LUMO is localized on the bromine atom of one molecule, while the HOMO is localized on the carbonyl oxygen atom of the other. The oxygen lone pair faces the bromine ��-hole, confirming the optimum values found for the C=O???Br and C?Br???O angles observed in the crystal structure (110.14�� and 171.42��, respectively). To confirm the formation of an intermolecular Br???O bond, calculations were performed, providing a lengthening of the C7?Br bond, as the bimolecular GPCR Compound Library solubility dmso system forms from the single 3-bromobenzothiphene diol 4. At first sight, the energy corresponding to the C=O???Br and C?Br???O angles that maximize contact between the oxygen lone pair and the bromine ��-hole seems lower than one would expect. However, although the halogen bonding energy increases with the s?character of the carbon atom to which the halogen is bound,20 only strong electron-withdrawing R groups can provide robust interactions.4e,?18 It can therefore be assumed that the moderately electron-rich properties of benzothiophene decrease the electrophilicity of bromine, explaining this behavior. Figure 10 Energy diagram of the Br???O interaction of compound 4. Figure 11 LUMO and HOMO of the Br???O intermolecular interaction for compound 4. Comparison of interaction energy values The range of calculated energy values of halogen bonding is very wide, and many research groups have Selleckchem Fasudil reported different intervals. Resnati and co-workers3c reported energy values that vary between 2.40 and 78?kcal?mol?1, whereas an energy range of 3�C15?kcal?mol?1 was observed by Mooibroek and Gamez.21 According to Zou et?al.,19 the energy range was 0.3�C33?kcal?mol?1. However, for R?X???O or R?X???�� systems, energy Transferase values