Chemical Dataset

This dataset contains the structural, physicochemical, and computational data for the novel small molecule HHP256, including SDF, MOL, PDB, SMILES, InChI, InChIKey, molecular descriptors, and supplementary documentation.Molecular Weight: 256.34 g/mol Exact Monoisotopic Mass: 256.14633 DaFormula C17H20O2The molecule chemically valid, stereochemically defined, and consistent across all formats. It is summarized as follows:Ring System (Tricyclic)• Central Ring: It is composed of six carbon atoms (C5, C10, C9, C8, C7, C6). Connectivity indicates a fused ring system typical of the phenanthrene skeleton.• Lateral Cyclic Rings: There are two additional six-atom rings that complete the tricyclic structure.• Total Atoms: The file lists 17 total carbon atoms, distributed across the three rings and the substituent methyl groups.Functional Groups• Hydroxyl (-OH) on C6: The oxygen O18 is directly bonded to the C6 carbon. The hydrogen H25 is bonded to O18, confirming the presence of the hydroxyl group in the phenolic position (bonded to a ring with double bonds). This configuration (C6-O18-H25) confirms the presence of a hydroxyl group. If carbon 6 is part of an aromatic ring, the position can be defined as phenolic. Longer C-O bond, can donate H-bonds and can also accept H-bonds.• Ketone (C=O) on C11: The oxygen O19 is bonded to carbon C11. Connectivity in the PDB file shows a double or repeated bond between C11 and O19 (CONECT 11 9 19 19 12), and the absence of hydrogens bonded to O19 confirms the carbonyl nature. Shorter and more polarized bond, electron-acceptor site.• 3 Methyl Groups (-CH3):o C15: Bonded to C1 and hydrogens H31, H32, H33.o C16: Bonded to C1 and hydrogens H34, H35, H36.o C17: Bonded to C13 and to hydrogens H37, H38, H39