pKa of benzodiazepines

Hi,





I have calculated pKa for a series of compounds and got some strange results for three benzodiazepines:





C3=C(C=C2C(=NCC1=NN=C([N]1C2=C3)C)C4=CC=CC=C4)Cl


pka1 = -13.5





CC1=NN=C3[N]1C2=C(C=C(C=C2)Cl)C(=NC3)C4=C(C=CC=C4)Cl


pka1 =-13.73





CC1=NC=C3[N]1C2=C(C=C(C=C2)Cl)C(=NC3)C4=C(C=CC=C4)F


pka1 =-1.35





I used calculator version 4.0.4 . I obtained the same pKa values with the online calculator as of 6/27/2006.





Bruno Bienfait

Hi,





This error is related with a mistyped "CH" acid definition. It has already been fixed.


Release will be available soon.





Jozsi