Compound

LUMO + 1 energy^a

HE^a

MAXDN

ALOGPS_logs

IC₅₀ ^b,c,d

RA^e

Activity^f

1+ (artemisinin)

131.8

−2.82

2.043

−2.34

2.60^c

1

GAP

2+

139.3

−3.69

2.115

−1.93

0.69^c

3.77

GAP

3+

140.6

−5.67

2.115

−1.93

0.69^c

3.77

GAP

4+ (arthemeter)

160.0

−0.89

1.948

−2.80

1.3542^d

1.9199

GAP

5+ (arteether)

141.2

−0.89

1.950

−3.04

1.2264^d

2.1200

GAP

6+

140.6

−5.25

2.115

−4.54

1.38^c

1.88

GAP

7+

136.8

−2.10

1.906

−2.99

0.43^c

6.05

GAP

8+

137.4

−1.70

2.040

−3.90

0.057^c

45.6

GAP

9+

134.9

−2.20

2.040

−3.90

0.015^c

173.3

GAP

10+

131.1

−2.11

2.041

−3.90

0.48^c

5.42

GAP

11+

134.9

−3.00

2.041

−3.9

0.071^c

36.6

GAP

12+

138.7

−0.14

1.953

−4.86

2.11^c

2.23

GAP

13-

131.1

−5.59

2.537

−3.09

5.32^c

0.49

LAP

14-

131.1

−5.84

2.537

−3.09

8.33^c

0.31

LAP

15-

128.0

−3.67

2.544

−3.14

7.43^c

0.35

LAP

16-

134.3

−8.29

2.544

−3.14

4.42^c

0.59

LAP

LUMO + 1 energy

0.218

−0.087

0.213

HE

−0.427

−0.278

MAXDN

0.263