Table 3 Single point energy of the top two compounds – Djh1, Djh2, and Inavolisib with dipole moment.

From: Exploring target selectivity in designing and identifying PI3Kα inhibitors for triple negative breast cancer with fragment-based and bioisosteric replacement approach

Compound ID

DFT(B3LYP-D3) 6-31G**

Single Point Energy [U eV]

Dipole moment

Djh1

- 4.8757 × 104

3.187

Djh2

- 3.0561 × 104

4.363

Inavolisib

- 4.048 × 104

7.564

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