In this present investigation, a new C6H17.16Cl3CuN3O0.58, [CuCl3(HNAEP)](H2O)0.58, with HNAEP = N-aminoethlpiperazinium, complex was synthesized and the crystallog. study was carried out.X-ray diffraction anal. reveals that the title complex crystallizes in a Monoclinic crystal lattice with the P21/n space group.The unit cell dimensions are as follows: a = 8.8932(8) Å, b = 14.7598(12) Å, and c = 9.0534(8) Å, obtained at a temperature of 100(2) K.The purity of the title compound was checked by PXRD.The crystallog. data were also used in the Hirshfeld surface anal., which aimed to investigate the nature and quant. significance of any noncovalent intermol. interactions inside the crystal lattice.The most abundant interaction in the complex is H...H with a percentage abundance of 37.7 %, Cl...H (34.7 %) and H...Cl (23.7 %).Theor. calculations based on d. functional theory (DFT) at the wB97XD/GenECP/Def2-SVP/LanL2DZ method were utilized to understand the structural geometry, Natural Bond Orbital Anal. (NBO) and vibrational spectroscopy of the studied complex.The frontier orbitals and the MEP were visualized using Molekel software with the B3LYP/6-31 + G* method.The novel complex underwent docking against proteins 3J2 N and 4PYP to evaluate its potential antitumor activity and the outcomes reveal that [CuCl3(HNAEP)](H2O)0.58-3J2 N displayed the most favorable binding pose, forming four conventional hydrogen bonds with amino acids at distances of 2.71884 Å, 2.56473 Å, 2.69065 Å, and 2.31048 Å, involving ALA and ASP residues.