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    The document contains physicochemical data for 15 chemical compounds including IC50 values, logIC50, total energy (Etotal), electronic energy (Eele), hydrogen bonding (H), dipole moment, and other descriptors. Key data points were reported for compounds 1, 2, 3, 4, 5, 6, 10, 13, and 14 after removing some compounds from the data set.

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    The document contains physicochemical data for 15 chemical compounds including IC50 values, logIC50, total energy (Etotal), electronic energy (Eele), hydrogen bonding (H), dipole moment, and other descriptors. Key data points were reported for compounds 1, 2, 3, 4, 5, 6, 10, 13, and 14 after removing some compounds from the data set.

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    7 views1 page

    Tabel

    Uploaded by

    ellianaey
    The document contains physicochemical data for 15 chemical compounds including IC50 values, logIC50, total energy (Etotal), electronic energy (Eele), hydrogen bonding (H), dipole moment, and other descriptors. Key data points were reported for compounds 1, 2, 3, 4, 5, 6, 10, 13, and 14 after removing some compounds from the data set.

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    of 1

    Seny. R IC50 LogIC50 Etotal Eele H S HOMO LUMO Log P HF MR Log S CMA M.

    dipol
    1. -H 10.24 1,01029996 166.435 0.08073 0.346906 150.497 -0.05090 -0.34958 2.95089 -69.48 8.43970012664795 -4.28966 278.387 7.2515
    2. -Cl 10.85 1,03542974 161.332 0.07032 0.328367 157.340 -0.05287 -0.35069 3.57287 -96.69 8.9310998916626 -4.98122 293.03 6.3297
    3. -Br 10.16 1,00689371 161.022 0.08982 0.347379 160.359 -0.05331 -0.35223 3.74635 -54.62 9.21669864654541 -5.10381 298.564 6.1930
    4. -I 12.10 1,08278537 160.973 0.10801 0.365490 162.318 -0.05331 -0.35317 4.01514 -4.08 9.74610042572021 -5.38312 304.089 6.2083
    5. -CF3 14.25 1,15381486 172.649 -0.16530 0.110769 172.467 -0.05627 -0.36272 3.86992 -698.67 8.94999980926514 -5.59612 308.028 5.1177
    6. -CH3 11.47 1,05956342 184.359 0.06810 0.362847 155.313 -0.05024 -0.34464 3.38805 -101.59 8.90349960327148 -4.95203 297.234 7.5992
    7. -C2H5 10.74 1,03100428 203.260 0.05952 0.384386 160.297 -0.05007 -0.34398 3.85772 -122.23 9.36730098724365 -5.31041 314.1 7.7003
    8. -C3H7 9.90 0,99563519 222.131 0.04870 0.403634 167.533 -0.05004 -0.34390 4.41068 -142.87 9.8311014175415 -5.72709 332.59 7.7347
    9. -OCH3 10.67 1,02816442 188.981 0.01916 0.321271 163.586 -0.05022 -0.33817 2.85337 -233.81 9.05659961700439 -4.65625 304.884 7.5132
    10. -OC2H5 26.64 1,42553422 207.606 0.01001 0.341798 172.276 -0.04986 -0.33688 3.28126 -254.45 9.52040004730225 -4.99475 325.057 7.7730
    11. -OC3H7 12.20 1,08635983 226.482 -0.00088 0.360984 180.349 -0.04982 -0.33678 3.62084 -275.09 9.9842004776001 -5.26035 343.853 7.8218
    12. -OC4H9 11.47 1,05956342 245.360 -0.01172 0.380221 188.406 -0.04980 -0.33674 4.1738 -295.73 10.4480009078979 -5.67698 362.455 7.8598
    13. -NO2 9.85 0,99343623 170.883 0.09043 0.363700 165.210 -0.06399 -0.34769 2.71323 -242.06 9.13989925384521 -5.1254 303.111 4.9765
    14. -CN 8.19 0,9132839 167.340 0.13322 0.400839 159.276 -0.05563 -0.35869 2.68503 63.29 8.91739940643311 -4.65841 294.817 5.2148
    15. -COOCH3 7.91 0,89817648 196.892 -0.04954 0.265165 175.986 -0.05404 -0.35777 2.8943 -439.51 9.55610179901123 -4.55097 324.709 6.5007

    Data-data Fisikokimia

    Seny. R IC50 LogIC50 Etotal Eele H S HOMO LUMO Log P HF MR Log S CMA M.dipol
    1. -H 10.24 1,01029996 166.435 0.08073 0.346906 150.497 -0.05090 -0.34958 2.95089 -69.48 8.43970012664795 -4.28966 278.387 7.2515
    2. -Cl 10.85 1,03542974 161.332 0.07032 0.328367 157.340 -0.05287 -0.35069 3.57287 -96.69 8.9310998916626 -4.98122 293.03 6.3297
    3. -Br 10.16 1,00689371 161.022 0.08982 0.347379 160.359 -0.05331 -0.35223 3.74635 -54.62 9.21669864654541 -5.10381 298.564 6.1930
    4. -I 12.10 1,08278537 160.973 0.10801 0.365490 162.318 -0.05331 -0.35317 4.01514 -4.08 9.74610042572021 -5.38312 304.089 6.2083
    5. -CF3 14.25 1,15381486 172.649 -0.16530 0.110769 172.467 -0.05627 -0.36272 3.86992 -698.67 8.94999980926514 -5.59612 308.028 5.1177
    6. -CH3 11.47 1,05956342 184.359 0.06810 0.362847 155.313 -0.05024 -0.34464 3.38805 -101.59 8.90349960327148 -4.95203 297.234 7.5992
    10. -OC2H5 26.64 1,42553422 207.606 0.01001 0.341798 172.276 -0.04986 -0.33688 3.28126 -254.45 9.52040004730225 -4.99475 325.057 7.7730
    13. -NO2 9.85 0,99343623 170.883 0.09043 0.363700 165.210 -0.06399 -0.34769 2.71323 -242.06 9.13989925384521 -5.1254 303.111 4.9765
    14. -CN 8.19 0,9132839 167.340 Data-Data Fisikokimia
    0.13322 0.400839 159.276 Setelah
    -0.05563 Beberapa Senyawa Dihapus
    -0.35869 2.68503 63.29 8.91739940643311 -4.65841 294.817 5.2148

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