Computational analysis of Organobismuth compounds and their potential application

5-bromo-1-[(5-bromo-6-ethoxy-2,3-dioxo-2,3-

dihydro-1H-indol-1-yl)tris(pentafluorophenyl)

3.

C H BiBr F N O

38

14

2 15

2

6

bismuthanyl]-6-ethoxy-2,3-dihydro-1H-indole-

2,3-dione

1-[bis(pentafluorophenyl)bismuthanyl]-5-chloro-

4.

C H BiClF NO

21

5

10

6-methoxy-2,3-dihydro-1H-indole-2,3-dione

1-[bis(pentafluorophenyl)bismuthanyl]-5-bromo-

5.

C H BiBrF NO

20

3

10

2

2,3-dihydro-1H-indole-2,3-dione

1-[bis(pentafluorophenyl)bismuthanyl]-5-bromo-

6.

C H BiBrF NO

22

7

10

3

6-ethoxy-2,3-dihydro-1H-indole-2,3-dione

({2-[bis({2-[(dimethylamino)methyl]phenyl})

7.

C ₂₇ H ₃₆ BiN 3

bismuthanyl]phenyl}methyl)dimethyl

({3-[bis({3-[(dimethylamino)methyl]phenyl})

8.

C ₂₇ H ₃₆ BiN 3

bismuthanyl]phenyl}methyl)dimethyl

({4-[bis({4-[(dimethylamino)methyl]phenyl})

9.

C ₂₇ H ₃₆ BiN 3

bismuthanyl]phenyl}methyl)dimethylamine

Calculation of Molecular Properties and Bioactivity Score

The Molecular properties and Bioactivity score was calculated with the help of

Molinspiration. The Molecular properties and Bioactivity scores calculated of 9

organobismuth compounds are as follows:

Table 3. Molecular properties of 9 Organobismuth Compounds

Molecular Properties

Compound

Molecular

Nvio-

miLogP

TPSA

nrotb Volume

weight

lations

C ₃₆ H ₁₀ BiCl F N 2 O

2 15

6

6.522

94.924

1133.358

7

649.822

2

C ₃₄ H ₆ BiBr F N 2 O

2 15

4

8.727

78.152

1160.190

5

601.191

2

C ₃₈ H ₁₄ BiBr F N 2 O

2 15

6

9.026

96.620

1248.296

9

685.886

2

C ₂₁ H ₅ BiClF 10 NO

5.186

48.310

752.688

4

391.518

2

C ₂₀ H ₃ BiBrF 10 NO 2

5.333

39.076

768.113

3

370.321

2

C ₂₂ H ₇ BiBrF 10 NO 3

5.317

48.310

798.159

4

395.867

2

C ₂₇ H ₃₆ BiN 3

3.891

9.714

611.586

9

451.337

1

C ₂₇ H ₃₆ BiN 3

3.963

9.714

611.586

9

451.337

1

C ₂₇ H ₃₆ BiN 3

4.035

9.714

611.586

9

451.337

1

International Journal of Bioinformatics and Biological Sciences : v.2 n.3&4. Dec. 2014

159