Table 2 Thermodynamical properties of chemotherapy drugs.

From: DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression

Thermodynamical property

Gemcitabine

Cytrabine

Fludarabine

Capcitabine

Clofarabine

Alteramine

Dacarbazine

DM

5.587156

5.835692

5.367586

6.667703

6.708793

0.006051

2.638408

P

20.6

20.9

23.7

32.6

25.2

25.2

18.3

SEZPE

− 1014.198992

− 890.925634

− 1062.546738

− 1299.951030

− 1446.930564

− 682.079586

− 638.177512

ZpVE

136.30199

149.99207

152.73672

240.10434

144.02171

177.90433

113.47484

E

146.744

159.713

163.731

255.822

155.012

187.355

121.710

CV

62.622

60.357

67.132

92.468

66.414

53.211

46.949

S

132.778

123.281

133.888

177.444

135.036

125.730

115.592

XLogP3

− 1.5

− 2.1

− 0.6

0.6

0.9

2.7

− 0.6

C

426

383

367

582

370

148

215

TPA

108

129

140

121

119

48.4

99.7