CompChem-Database: details for selected entry

CHEMBL5192394_p0 (2534766)

FormulaC48H62N8O4
MW815.07
InChIKeyBXAWAIYNEJHEJJ-HHUBAICGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms60
Number_Rings8
Number_Bonds129
Rotat_Bonds20
Unbranched_Chain9
Chiral_Centers0
ONatoms12
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.42
logP8.6909
PSA133.72
MR248.775
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-79.97855
PM7_Total_Energy_ev-9403.86035
PM7_Electronic_Energy_ev-112151.27564
PM7_Dipole_Debye11.6426
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.853
PM7_LUMO_Energy_ev-0.905
PM7_COSMO_Area_square_ang803.99
PM7_COSMO_Volue_cubic_ang1027.57
PM7_Electron_Affinity_ev0.905
PM7_Ionization_Energy_ev7.853
PM7_Energy_Gap_ev6.948
PM7_Global_Hardness_ev3.474
PM7_Global_Softness_ev0.28785261945883706
PM7_Chemical_Potential_ev-4.379
PM7_Electronigativity_ev4.379
PM7_Back_Donation_Energy_ev-0.8685
PM7_Electrophilicity_ev2.759879245826137
OPENEYE_Name~{N}-[3-[2-[4-[4-[8-[[2-(1-adamantyl)acetyl]amino]octyl]piperazin-1-yl]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESc1cc(cc(c1)NC(=O)C=C)n2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)CCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C
Canonical_SMILESC=CC(=O)Nc1cccc(c1)n1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CCN(CC1)CCCCCCCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI1/C48H62N8O4/c1-4-43(57)51-37-12-11-13-39(26-37)56-45(59)22-33(2)40-32-50-47(53-46(40)56)52-41-15-14-38(27-42(41)60-3)55-20-18-54(19-21-55)17-10-8-6-5-7-9-16-49-44(58)31-48-28-34-23-35(29-48)25-36(24-34)30-48/h4,11-15,22,26-27,32,34-36H,1,5-10,16-21,23-25,28-31H2,2-3H3,(H,49,58)(H,51,57)(H,50,52,53)/f/h49,51-52H
InChI_3D1S/C48H62N8O4/c1-4-43(57)51-37-12-11-13-39(26-37)56-45(59)22-33(2)40-32-50-47(53-46(40)56)52-41-15-14-38(27-42(41)60-3)55-20-18-54(19-21-55)17-10-8-6-5-7-9-16-49-44(58)31-48-28-34-23-35(29-48)25-36(24-34)30-48/h4,11-15,22,26-27,32,34-36H,1,5-10,16-21,23-25,28-31H2,2-3H3,(H,49,58)(H,51,57)(H,50,52,53)/t34-,35+,36-,48-
AuxInfo1/1/N:20,38,39,21,42,41,44,43,46,45,1,4,2,3,5,48,47,32,33,30,31,17,24,25,26,6,7,27,28,29,40,8,18,34,35,36,12,11,10,9,13,14,22,23,19,15,16,37,56,49,55,54,50,53,52,51,58,59,57,60/E:(18,19)(20,21)(23,24,25)(28,29,30)(34,35,36)/F:m/E:m/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;;;;;;;;s30;s31;s24s25s27;s24s26s28;s25s26s29;s27s28s29;s18;;s23s37;;s41;s41;s42;s43;s44;s45;s46;s8d16;d15s16;s10s15s19;s11s30s31;s32s33s47;s13s16;s12s22;s23s48;d19;d22;d23;s14s39;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s54;s55;s56;/rC:-1.741,-3.0023,0;-1.7365,-2.0023,0;-3.4634,-3.7522,0;-.8712,-3.5063,0;-3.4649,-2.7522,0;-.0014,-2.0051,0;-5.1986,-3.7598,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8711,-1.5011,0;-4.3258,-4.2585,0;.003,-3.0102,0;-4.3376,-2.2534,0;-5.2089,-2.7547,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;1.7303,-6.0129,0;1.7319,-5.0129,0;.8666,-4.5116,0;-5.119,-16.7736,0;-3.3594,-21.1021,0;-5.4182,-21.1578,0;-5.1347,-20.5044,0;-4.3898,-19.6574,0;-4.161,-19.1259,0;-6.1035,-19.1577,0;-5.1845,-5.7612,0;-3.4497,-5.7511,0;-5.1787,-6.7663,0;-3.4439,-6.7562,0;-4.416,-20.7834,0;-4.1881,-20.182,0;-6.1176,-20.2396,0;-5.1074,-18.7735,0;-.8763,2.5102,0;-6.9409,-2.7622,0;-5.1132,-17.7736,0;-4.285,-11.2686,0;-4.2792,-12.2686,0;-4.2908,-10.2686,0;-4.2734,-13.2686,0;-4.2967,-9.2687,0;-4.2676,-14.2686,0;-4.3025,-8.2687,0;-4.2617,-15.2686,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.32,-5.2585,0;-4.3083,-7.2687,0;-4.3401,-.5034,0;.8682,-3.5116,0;-4.2559,-16.2685,0;.866,-.5001,0;-.0002,-5.0102,0;-5.9879,-16.2786,0;-6.0771,-2.2585,0;-2.1747,-3.251,0;-2.1691,-1.7516,0;-3.0293,-4.0004,0;-.8735,-4.0063,0;-3.0326,-2.501,0;.4313,-1.7545,0;-5.6297,-4.0129,0;-2.6069,2.0113,0;.4316,1.2558,0;2.1629,-6.2636,0;1.2969,-6.2622,0;2.1653,-4.7636,0;-3.3349,-21.6015,0;-2.8972,-20.9115,0;-5.8436,-21.4204,0;-5.1983,-21.6068,0;-5.4127,-20.92,0;-4.8302,-20.9011,0;-3.9139,-19.8108,0;-4.1073,-19.2448,0;-3.6656,-19.1937,0;-4.0391,-18.641,0;-6.2229,-18.6722,0;-6.6003,-19.2146,0;-5.3574,-5.292,0;-5.6765,-5.8504,0;-2.9568,-5.8346,0;-3.2823,-5.2799,0;-5.6714,-6.6814,0;-5.3487,-7.2364,0;-3.2683,-7.2243,0;-2.9522,-6.6655,0;-4.3999,-21.2831,0;-3.7191,-20.0088,0;-6.5923,-20.3964,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;-6.689,-3.1942,0;-7.1928,-2.3303,0;-7.3728,-3.0141,0;-5.6132,-17.7765,0;-4.6132,-17.7706,0;-3.785,-11.2657,0;-4.785,-11.2715,0;-4.7792,-12.2715,0;-3.7792,-12.2657,0;-3.7909,-10.2657,0;-4.7908,-10.2716,0;-4.7734,-13.2715,0;-3.7734,-13.2657,0;-3.7967,-9.2658,0;-4.7967,-9.2716,0;-4.7675,-14.2715,0;-3.7676,-14.2657,0;-3.8025,-8.2658,0;-4.8025,-8.2716,0;-4.7617,-15.2715,0;-3.7617,-15.2656,0;-4.7735,-.254,0;1.3016,-3.2622,0;-3.8215,-16.516,0;
DuplicatesCHEMBL5192394_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p0.sdf