A fully coordinated complex of Co(III) ion surrounded by six ammonia ligands, [Co(NH3)6]3+, has high stability, large number of N-H donor groups, high positive charge (+3), and exhibits antiviral and antibacterial activity. As part of our ongoing research concerning of development of novel multi-component solids with biological properties, three novel compounds containing the [Co(NH3)6]3+ cation and N,O- and O-donor moieties have been synthesized and characterized. This series includes: [Co(NH3)6](pys)3·Hpys (1), [Co(NH3)6](pys)2Cl·2CH3CN (2), and {K2[Co(NH3)6]Cl·(sb)2}n (3) (where Hpys = pyridine sulfonic acid; H2sb = 4-sulfobenzoic acid). To study the non-covalent bonding interactions of [Co(NH3)6]3+ cations with mono- and dianions in these compounds, the energy decomposition analysis of the intermolecular interaction energy (Eint) has been performed for pairs of complex cation and anions, which are linked by hydrogen bonds (Fig. 1). It was found that the calculated binding energy is minimal for compound 1 (the absolute values of Eint decrease in the following order E3> E2>E1). In selected pairs of 1-2 the electrostatic term dominates in calculated binding energy followed by induction interaction, whereas for 3 it is observed the inverse order. The minimum binding energy among the studied compounds indicates that in 1 both the cation and the anion could affect the biological activity.Figure 1. View of selected pairs for estimation of interaction energies in 1 and 3.