International Scholarly Research Notices / 2012 / Article / Tab 1 / Research Article
A QSPR Study for the Prediction of the pKa of N-Base Ligands and Formation Constant Kc of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors Table 1 Molecular descriptors values involved in the QSPR models for N-bases and predicted pKa values.
Comp. no. HNMVF FNSA3 FPSA1 MNRI-C MERI-C HDSA1/TMS A WPSA2
ESP-HDCA1 /TMSA Exp. pKa Model I pKa Model II pKa Model III pKa 1 3.2116E + 03 −0.0121 0.6971 0.0236 0.0255 0.0000 67.2803 0.0306 0.0000 5.1700 5.3301 5.2767 4.7608 2a 3.2085E + 03 −0.0126 0.7220 0.0268 0.0298 0.0927 94.9803 0.0310 0.0175 5.6800 5.2118 5.8955 5.9027 3 3.2070E + 03 −0.0106 0.7566 0.0238 0.0254 0.0996 146.4419 0.0308 0.0176 6.0000 6.4286 6.6858 6.5446 4 3.2163E + 03 −0.0177 0.8605 0.0248 0.0283 0.0962 148.5683 0.0330 0.0197 6.4700 6.2635 5.5030 4.4868 5a 3.2047E + 03 −0.0228 0.5736 0.0246 0.0313 0.0000 45.5035 0.0339 0.0000 1.4500 0.7797 3.5730 1.4487 6 3.2032E + 03 −0.0208 0.6012 0.0227 0.0329 0.0000 84.2644 0.0325 0.0000 1.9000 1.7858 2.4557 2.0669 7 3.2167E + 03 −0.0284 0.7932 0.0270 0.0298 0.0825 99.7973 0.0866 0.0228 3.2300 2.5117 2.8526 1.3664 8a 3.2087E + 03 −0.0109 0.6039 0.0236 0.0222 0.0000 117.2082 0.0311 0.0000 4.8000 4.2731 5.5081 5.1457 9 3.2038E + 03 −0.0111 0.6304 0.0181 0.0201 0.0000 133.0226 0.0319 0.0000 5.4000 4.9922 5.9022 5.0948 10 3.2124E + 03 −0.0186 0.6039 0.0283 0.0359 0.0000 27.6513 0.0356 0.0000 2.3300 2.0476 2.2486 2.7407 11 3.1506E + 03 −0.0184 0.7204 0.0367 0.0353 0.0000 64.1077 0.0426 0.0000 1.3000 1.6466 1.5161 2.8224 12 3.2027E + 03 −0.0146 0.7057 0.0145 0.0180 0.0000 244.6293 0.0311 0.0000 4.8200 5.4933 4.8015 4.0070 13 3.5371E + 03 −0.0258 0.6914 0.0197 0.0246 0.2577 143.8780 0.0564 0.1023 9.7500 9.2987 9.9944 8.0521 14 3.4841E + 03 −0.0386 0.6667 0.0257 0.0359 0.3736 419.7091 0.0840 0.1063 3.3000 4.1432 3.5748 4.3398 15a 3.4711E + 03 −0.0442 0.5711 0.0383 0.0474 0.1807 59.1654 0.0808 0.0538 0.6000 0.0191 0.6357 −1.2911 16 3.5160E + 03 −0.0330 0.6513 0.0439 0.0373 0.2588 139.8377 0.0842 0.0976 4.5800 4.3433 4.5739 5.4486 17 3.2125E + 03 −0.0100 0.7168 0.0254 0.0314 0.0972 129.9713 0.0307 0.0199 5.9600 5.9760 4.9171 6.8860 18 3.2150E + 03 −0.0256 0.6869 0.0282 0.0338 0.0788 83.5174 0.0903 0.0209 1.2500 1.5557 1.5127 2.0909 19a 3.2055E + 03 −0.0272 0.6545 0.0226 0.0252 0.0905 158.3118 0.0890 0.0164 2.2100 2.3704 1.7022 2.9931 20 3.1934E + 03 −0.0255 0.6964 0.0226 0.0226 0.0874 163.0047 0.0833 0.0168 3.2600 2.4503 2.7545 2.7138 21 3.2156E + 03 −0.0195 0.7263 0.0274 0.0334 0.0962 127.2344 0.0461 0.0191 3.0600 3.6848 3.5426 3.8711 22 3.2076E + 03 −0.0081 0.7258 0.0245 0.0246 0.0895 186.8004 0.0233 0.0162 6.7100 6.5386 6.3780 7.1975
a Compounds in the test set.