Damborsky - Amide-Bromide Complexation
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The QSPR for amide-bromide complexation data set
 
SOURCE: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz;
ORIGINAL REFERENCE: Cajan, M. et al., Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships, Journal of Chemical Information and Computer Sciences 40: 1151-1157, 2000
DATA: 39 properties (x variables), 1 chemical response (y variable), 22 compounds (objects)
Formula Kass MM MS MV IM1s IM2s IM3s IM1l IM2l IM3l EV FI Rtop Btop Wtop Sim SimQ SimS qX qH qY Q D(XH) D(XY) Dsum Tor Tdip sigCO sigNH sigtot ES-CO ES-NH ES-tot mNH mCAr mNAr mCN mCO msum mAr
C6F5-CONH-o-F-C6H4 62 305.19 239.91 189.94 129.2 555.11 655.28 12.03 2.8 2.37 335.06 3.99 11.93 2.05 1519 0.4876 0.117 0.8583 -0.1453 0.3748 -0.2027 0.0268 2.27 3.92 8.41 41 2.6879 0.46 0 0.46 -0.92 -0.46 -0.14 0.9245 1.0052 0.9327 1.208 1.9361 6.0065 1.9379
o-F-C6H4-CONH-C6H5 64 215.24 212.03 144.49 55.35 326.92 380.27 14.6 2.47 2.13 321.2 3.08 11.93 2.05 1519 0.9235 0.8795 0.9675 -0.2313 0.3651 0.1708 0.3046 1.95 3.74 7.96 11.59 2.8896 0 0 0 -0.46 0 -0.46 0.9258 1.0516 0.9729 1.1848 1.8334 5.9683 2.0244
C6H5-CONH-C6H5 145 197.25 205.65 137.62 41.81 316.8 357.01 20.44 2.7 2.39 552.44 2.9 11.93 2.05 1519 1 1 1 0.1287 0.2967 0.1774 0.6028 1.99 3.82 8.07 16.2 3.4358 0 0 0 0 0 0 0.9585 1.0723 0.9726 1.1675 1.8585 6.0293 2.0449
m-F-C6H4-CONH-C6H5 210 215.24 218.07 150.31 61.48 365.54 420.05 16.17 2.72 2.37 436.33 3.08 11.93 2.05 1519 0.861 0.7954 0.9267 0.1714 0.31 0.1748 0.6562 2.12 3.98 8.37 25.06 1.9716 0.06 0 0.06 0 0 0 0.9551 1.0468 0.9584 1.1787 1.8611 6 2.0052
3-pyridyl-CONH-C6H5 258 198.24 211.19 137.14 41.87 315.53 354.89 18.22 2.42 2.15 396.6 2.85 11.5 2.11 1380 0.8406 0.714 0.9673 0.0242 0.3174 0.1819 0.5235 2.05 3.87 8.19 21.59 1.4384 0.73 0 0.73 0 0 0 0.9537 1.0711 0.9574 1.1804 1.8773 6.0398 2.0285
C6H5-CONH-p-F-C6H4 297 215.24 213.64 144.91 41.79 418.38 458.54 26.89 2.67 2.45 741.49 3.08 11.93 2.05 1519 0.9384 0.8973 0.9795 0.1265 0.2814 0.1914 0.5993 1.99 3.84 8.11 16.35 4.4058 0 0.34 0.34 0 0 0 0.9498 1.0802 0.9616 1.1559 1.8598 6.0074 2.0418
C6H5-CONH-m-F-C6H4 340 215.24 214.36 147.46 56.34 382.16 434.59 19.84 2.93 2.57 625.48 3.08 11.93 2.05 1519 0.8959 0.8541 0.9377 0.1239 0.2879 0.2352 0.647 2.07 3.91 8.28 23.92 2.9597 0 0.06 0.06 0 0 0 0.9457 1.0793 0.9412 1.1606 1.8707 5.9974 2.0205
C6H5-CONH-C6F5 368 287.2 242.5 186.52 110.25 526.68 600.21 14.71 3.08 2.7 512.99 3.8 11.93 2.05 1519 0.5924 0.3692 0.8156 0.125 0.2612 -0.138 0.2482 2.16 4.57 9.24 23.25 4.9407 0 0.46 0.46 0 -0.92 -0.92 0.9609 1.0751 0.8961 1.1119 1.922 5.9661 1.9712
p-F-C6H4-CONH-C6H5 434 215.24 212.33 148.95 44.11 414.48 453.58 23.77 2.53 2.31 582.48 3.08 11.93 2.05 1519 0.8879 0.8409 0.935 0.1316 0.3111 0.1749 0.6176 2.11 3.97 8.35 25.02 2.9063 0.34 0 0.34 0 0 0 0.9573 1.0773 0.961 1.1746 1.86 6.0301 2.0383
C6H5-CONH-2-pyridyl 530 198.24 208.47 138.45 42 311.25 349.11 20.07 2.71 2.41 549.99 2.85 11.5 2.18 1394 0.8144 0.6715 0.9573 0.1257 0.3094 -0.6641 -0.229 2.11 4.22 8.66 25.87 1.6131 0 0.9 0.9 0 0 0 0.9272 1.0838 0.9542 1.1737 1.8521 5.991 2.038
m-F-C6H4-CONH-m-F-C6H4 700 233.23 220.31 154.15 79.17 433.78 507.5 14.63 2.67 2.28 373.48 3.25 11.93 2.05 1519 0.8613 0.7466 0.976 0.1742 0.3018 0.2228 0.6988 2.07 3.92 8.29 21.78 1.6787 0.06 0.06 0.12 0 0 0 0.9564 1.0425 0.9588 1.1537 1.8675 5.9788 2.0013
p-F-C6H4-CONH-p-F-C6H4 880 233.23 223.25 151.9 43.65 534.62 576.78 30.15 2.46 2.28 709.08 3.25 11.93 2.05 1519 0.8974 0.8239 0.9708 0.1362 0.2863 0.1903 0.6128 2 3.85 8.12 15.78 3.1549 0.34 0.34 0.68 0 0 0 0.9514 1.0903 0.9568 1.154 1.8379 5.9903 2.0471
p-F-C6H4-CONH-m-F-C6H4 930 233.23 223.94 153.95 60.2 491.22 547.85 21.25 2.65 2.34 541.67 3.25 11.93 2.05 1519 0.8928 0.8016 0.984 0.1337 0.3008 0.2211 0.6556 2.05 3.91 8.26 20.79 1.5434 0.34 0.06 0.4 0 0 0 0.956 1.0747 0.9626 1.1462 1.8692 6.0087 2.0373
C6F5-CONH-C6H5 1320 287.2 240.13 185.01 111.94 524.6 609.21 13.5 2.88 2.48 404.3 3.8 11.93 2.05 1519 0.6317 0.3966 0.8668 -0.1494 0.3696 0.1592 0.3794 2.38 4.21 8.87 46.91 3.3795 0.46 0 0.46 -0.92 0 -0.92 0.9543 0.983 0.98 1.2228 1.9623 6.1024 1.963
4-pyridyl-CONH-C6H5 1650 198.24 210.02 139.81 41.62 319.35 355.71 20.08 2.62 2.35 517.58 2.85 11.5 2.22 1366 0.837 0.7239 0.9501 0.1721 0.3012 0.1806 0.6539 2.19 4 8.46 31.2 3.2446 0.83 0 0.83 0 0 0 0.9442 1.0468 0.935 1.1863 1.8909 6.0031 1.9818
C6F5-CONH-3-pyridyl 1680 288.19 243.6 182.89 112.18 525.14 607.19 12.81 2.74 2.37 347.87 3.75 11.5 2.2 1380 0.5571 0.2434 0.8707 -0.1511 0.3787 0.0565 0.2841 2.48 4.27 9.04 51.98 0.9025 0.46 0.73 1.19 -0.92 0 -0.92 0.9504 0.9889 0.9884 1.2153 1.9775 6.1204 1.9772
C6F5-CONH-p-F-C6H4 1687 305.19 243.6 192.24 112.32 673.77 757.68 16.39 2.73 2.43 455.56 3.99 11.93 2.05 1519 0.63 0.3581 0.9018 -0.1548 0.3725 0.1712 0.3889 2.41 4.22 8.91 48.79 2.865 0.46 0.34 0.8 -0.92 0 -0.92 0.9434 0.9918 0.9498 1.2108 1.9497 6.0454 1.9416
C6F5-CONH-m-F-C6H4 2305 305.19 238.66 194.74 129.32 633.84 712.2 13.78 2.81 2.5 406.43 3.99 11.93 2.05 1519 0.5469 0.2568 0.8371 -0.1528 0.3722 0.2079 0.4273 2.54 4.37 9.22 54.69 1.5954 0.46 0.06 0.52 -0.92 0 -0.92 0.9381 0.9867 0.957 1.204 1.9526 6.0383 1.9437
C6F5-CONH-4-pyridyl 2684 288.19 236.63 185.3 112.06 530.82 605.38 13.56 2.86 2.51 407.98 3.75 11.5 2.12 1366 0.5529 0.2475 0.8582 -0.1484 0.4153 0.2146 0.4815 2.67 4.49 9.49 51.7 3.0044 0.46 0.83 1.29 -0.92 0 -0.92 0.9514 1.0033 0.9902 1.1957 1.9902 6.1308 1.9935
C6F5-CONH-2-pyridyl 3200 290.21 237.07 186.62 114.28 530.81 602.03 13.9 2.99 2.64 460.01 3.96 12.26 2.09 1660 0.615 0.3846 0.8454 -0.1448 0.3801 -0.6713 -0.436 2.76 4.68 9.78 61.81 3.0761 0.46 0.9 1.36 -0.92 0 -0.92 0.9253 0.9854 0.9558 1.2231 1.9385 6.0281 6.0281
C6F5-CONH-3,5-F2-C6H3 4750 323.18 253.94 203.13 147.11 724.7 806.6 14.14 2.87 2.58 438.48 4.18 11.93 2.05 1519 0.5686 0.2768 0.8605 -0.1547 0.3698 0.225 0.4401 2.65 4.43 9.39 60.05 2.8188 0.46 0.12 0.58 -0.92 0 -0.92 0.9395 1.0022 0.9389 1.2024 1.9407 5.0842 1.941
4-pyridyl-CONH-3,5-F2-C6H3 5400 234.22 221.02 153.76 75.46 432.07 501.04 15.8 2.76 2.38 434.79 3.2 11.5 2.02 1366 0.7733 0.5909 0.9557 0.1734 0.2867 0.2399 0.7 2.18 4.04 8.53 30.37 2.6273 0.83 0.12 0.95 0 0 0 0.9484 1.0292 0.9253 1.1727 1.8991 5.0263 1.9545

This data file in DIF format (qspr_complex.dif) and in MS-Excel format (qspr_complex.xls).

Last updated: March 15, 2001