CompChem-Database: details for selected entry

DB15469_s0 (12486)

FormulaC48H66N6O6
MW823.09
InChIKeyJGUMTYWKIBJSTN-YHCNAXBTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms60
Number_Rings4
Number_Bonds129
Rotat_Bonds30
Unbranched_Chain4
Chiral_Centers3
ONatoms12
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP11.73
logP12.441
PSA153.66
MR243.244
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-221.98772
PM7_Total_Energy_ev-9677.2817
PM7_Electronic_Energy_ev-118471.73808
PM7_Dipole_Debye4.20254
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.188
PM7_LUMO_Energy_ev-1.117
PM7_COSMO_Area_square_ang834.51
PM7_COSMO_Volue_cubic_ang1092.55
PM7_Electron_Affinity_ev1.117
PM7_Ionization_Energy_ev9.188
PM7_Energy_Gap_ev8.071
PM7_Global_Hardness_ev4.0355
PM7_Global_Softness_ev0.24780076818238136
PM7_Chemical_Potential_ev-5.1525
PM7_Electronigativity_ev5.1525
PM7_Back_Donation_Energy_ev-1.008875
PM7_Electrophilicity_ev3.2893391463263537
OPENEYE_Name[(2~{R})-2-ethylhexyl] 4-[[4,6-bis[4-[(2~{R})-2-ethylhexoxy]carbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESc1cc(ccc1C(=O)OCC(CC)CCCC)Nc2nc(nc(n2)Nc3ccc(cc3)C(=O)OCC(CC)CCCC)Nc4ccc(cc4)C(=O)OCC(CC)CCCC
Canonical_SMILESCCCC[C@H](COC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(=O)OC[C@@H](CCCC)CC)nc(n1)Nc1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC
InChI1/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)/f/h49-51H
InChI_3D1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)/t34-,35-,36-/m1/s1
AuxInfo1/1/N:25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,1,2,3,4,5,6,7,8,9,10,11,12,43,44,45,46,47,48,13,14,15,16,17,18,22,23,24,19,20,21,52,53,54,49,50,51,55,56,57,58,59,60/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36)(37,38,39)(40,41,42)(43,44,45)(46,47,48)(49,50,51)(52,53,54)(55,56,57)(58,59,60)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;s13;s14;s15;;;;;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s38;s39;;;;s34s40s43;s35s41s44;s36s42s45;d19s20;s19d21;d20s21;s16s19;s17s20;s18s21;d22;d23;d24;s22s43;s23s44;s24s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s52;s53;s54;/rC:-1.7424,3.0078,0;-.0074,3.0129,0;-1.7425,-3.0079,0;-.875,-4.5104,0;4.3391,-1.5154,0;5.211,-.0154,0;-1.7394,2.0026,0;-.0044,2.0077,0;-.872,-2.5053,0;-.0045,-4.0078,0;3.47,-1.0103,0;4.3419,.4897,0;-.8764,3.5078,0;-1.7396,-4.0079,0;5.2051,-1.0154,0;-.8704,1.4974,0;.0015,-3.0027,0;3.467,-.0051,0;;.8675,-1.5027,0;1.735,0,0;-.8793,4.5078,0;-2.6056,-4.5079,0;6.0697,-1.518,0;-.0325,11.0104,0;-7.8018,-8.5079,0;12.1245,-4.0359,0;-2.0207,7.0045,0;-3.3377,-8.24,0;9.6714,-.2966,0;-.0295,10.0104,0;-6.9357,-8.0079,0;11.2599,-3.5333,0;-1.0207,7.0074,0;-3.8377,-7.3739,0;9.1688,-1.1611,0;-.0266,9.0104,0;-6.0697,-7.5079,0;10.3954,-3.0308,0;-.0236,8.0104,0;-5.2037,-7.0079,0;9.5308,-2.5282,0;-.0177,6.0104,0;-3.4716,-6.0079,0;7.8017,-1.5231,0;-.0207,7.0104,0;-4.3377,-6.5079,0;8.6663,-2.0257,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.7468,5.0053,0;-3.4716,-4.0079,0;6.0667,-2.518,0;-.0148,5.0104,0;-2.6056,-5.5079,0;6.9372,-1.0206,0;-2.1758,3.2571,0;.4245,3.2648,0;-2.1759,-2.7585,0;-.8757,-5.0104,0;4.3383,-2.0154,0;5.6451,.2327,0;-2.1725,1.7526,0;.43,1.7603,0;-.8734,-2.0053,0;.4278,-4.2591,0;3.037,-1.2603,0;4.3449,.9897,0;.4675,11.0118,0;-.5325,11.0089,0;-.034,11.5103,0;-7.5518,-8.9409,0;-8.0518,-8.0749,0;-8.2348,-8.7579,0;12.3757,-3.6036,0;11.8732,-4.4681,0;12.5567,-4.2871,0;-2.0222,7.5045,0;-2.0192,6.5045,0;-2.5207,7.003,0;-2.9046,-7.99,0;-3.7707,-8.49,0;-3.0877,-8.673,0;9.2391,-.0453,0;10.1036,-.5478,0;9.9226,.1357,0;-.5295,10.0089,0;.4705,10.0118,0;-7.1857,-7.5749,0;-6.6857,-8.4409,0;11.0086,-3.9656,0;11.5112,-3.101,0;-1.0192,6.5074,0;-1.0222,7.5074,0;-4.2707,-7.6239,0;-3.4046,-7.1239,0;9.6011,-1.4124,0;8.7365,-.9098,0;-.5266,9.0089,0;.4734,9.0118,0;-6.3197,-7.0749,0;-5.8197,-7.9409,0;10.1441,-3.463,0;10.6466,-2.5985,0;-.5236,8.0089,0;.4764,8.0118,0;-5.4537,-6.5749,0;-4.9537,-7.4409,0;9.2795,-2.9605,0;9.7821,-2.0959,0;-.5177,6.0089,0;.4823,6.0118,0;-3.7216,-5.5749,0;-3.2216,-6.4409,0;7.5504,-1.9554,0;8.053,-1.0908,0;.4793,7.0118,0;-4.5877,-6.0749,0;8.415,-2.4579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;
DuplicatesDB15469_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15469_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15469_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15469_s0.sdf