Table 6 Global reactivity descriptors or Altertoxin X, Cladosporol H, and 17\(\upbeta\)-estradiol considering the MN12SX/Def2TZVP/H2O model chemistry.

From: Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target

Ligand

\(\chi\)

\(\eta\)

\(\omega\)

S

N

\(\omega ^{-}\)

\(\omega ^{+}\)

\(\Delta \omega \pm\)

Altertoxin X

3.6243

4.0986

1.6024

0.2440

3.1189

5.2732

1.6489

6.9221

Cladosporol H

4.5640

3.5715

2.9162

0.2800

2.4427

8.3376

3.7736

12.1112

17\(\upbeta\)-Estradiol

3.3115

5.3664

1.0217

0.1863

2.7978

4.0346

0.7231

4.7577

  1. Note: \(\chi\) - Electronegativity; \(\eta\) - Global Hardness; \(\omega\) - Electrophilicity; S - Global Softness; N - Nucleophilicity; \(\omega ^{-}\) - Electrodonating Power; \(\omega ^{+}\) - Electroaccepting Power; \(\Delta \omega \pm\) - Net Electrophilicity. All the descriptors are expressed in eV, with the exception of S, which is expressed in eV\(^{-1}\).
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