CHEMBL5199571 (2542549) |
Formula | C25H14F3NO |
MW | 401.39 |
InChIKey | BMVQAJVCZLQOGS-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 30 |
Number_Rings | 5 |
Number_Bonds | 48 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.47 |
logP | 6.6458 |
PSA | 29.96 |
MR | 108.98 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -67.10077 |
PM7_Total_Energy_ev | -5137.17453 |
PM7_Electronic_Energy_ev | -37344.4382 |
PM7_Dipole_Debye | 2.59481 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.677 |
PM7_LUMO_Energy_ev | -1.753 |
PM7_COSMO_Area_square_ang | 390.98 |
PM7_COSMO_Volue_cubic_ang | 446.07 |
PM7_Electron_Affinity_ev | 1.753 |
PM7_Ionization_Energy_ev | 9.677 |
PM7_Energy_Gap_ev | 7.924 |
PM7_Global_Hardness_ev | 3.962 |
PM7_Global_Softness_ev | 0.2523977788995457 |
PM7_Chemical_Potential_ev | -5.715 |
PM7_Electronigativity_ev | 5.715 |
PM7_Back_Donation_Energy_ev | -0.9905 |
PM7_Electrophilicity_ev | 4.121810323069157 |
OPENEYE_Name | 4-phenyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one |
SMILES | c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccc(cc5)C(F)(F)F |
Canonical_SMILES | O=C1c2c(cc(nc2c2c1cccc2)c1ccc(cc1)C(F)(F)F)c1ccccc1 |
InChI | 1/C25H14F3NO/c26-25(27,28)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(29-21)18-8-4-5-9-19(18)24(22)30/h1-14H |
InChI_3D | 1S/C25H14F3NO/c26-25(27,28)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(29-21)18-8-4-5-9-19(18)24(22)30/h1-14H |
AuxInfo | 1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,21,17,19,18,22,20,23,24,25,28,29,30,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27,28)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;s21;d22s23;d24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-4.9434,.0258,0;-4.7954,2.4357,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.664,-3.1585,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.3374,-3.8978,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-6.5981,-4.5712,0;-8.0767,-3.2245,0;-8.0107,-4.6371,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-5.4318,.1328,0; |
Duplicates | CHEMBL5199571 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199571.sdf |