Skip to main content

Table 1 Property space of the dataset, listing amino acid sequence, calculated physicochemical properties pKa, logD, molecular weight in g/mol and topological polar surface area TPSA in Ă…2, and numbers of conformers generated by conformer generators

From: Ensemble completeness in conformer sampling: the case of small macrocycles

cpd

sequence

pKa

Molec. weight

logD

TPSA

# conf

BEST

# conf

PMM

# conf

CONF

1

Leu-Ala-Phe-C6

7.44

444.61

2.36

99.32

198

187

167

2

(D)-Leu-Ala-Phe-C6

7.44

444.61

2.36

99.32

198

197

162

3

Leu-Ala-Phe(NMe)-C6

6.70

458.64

2.68

90.54

199

198

155

4

Leu-Ala-Phe-C6(NMe)

7.24

458.64

2.50

90.54

200

197

163

5

Leu(NMe)-Ala-Phe-C6

7.33

458.64

2.43

90.54

200

200

136

6

Leu-Ala(NMe)-Phe-C6

7.19

458.64

2.27

90.54

200

195

196

7

Leu-Ala-Phe-C2

6.39

388.50

1.89

99.33

200

60

181