CompChem-Database: details for selected entry

CHEMBL5187719_p0 (2529649)

FormulaC52H72N8O4
MW873.19
InChIKeyGDQXEVQGLSPXRS-ZMWLWDRCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds143
Rotat_Bonds24
Unbranched_Chain13
Chiral_Centers0
ONatoms12
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP9.16
logP10.4753
PSA133.72
MR268.477
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-130.12855
PM7_Total_Energy_ev-10031.68537
PM7_Electronic_Energy_ev-121037.8039
PM7_Dipole_Debye11.68721
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.868
PM7_LUMO_Energy_ev-0.909
PM7_COSMO_Area_square_ang891.1
PM7_COSMO_Volue_cubic_ang1122.97
PM7_Electron_Affinity_ev0.909
PM7_Ionization_Energy_ev7.868
PM7_Energy_Gap_ev6.959
PM7_Global_Hardness_ev3.4795
PM7_Global_Softness_ev0.28739761459979885
PM7_Chemical_Potential_ev-4.3885
PM7_Electronigativity_ev4.3885
PM7_Back_Donation_Energy_ev-0.869875
PM7_Electrophilicity_ev2.767485594194568
OPENEYE_Name~{N}-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]propanamide
SMILESc1cc(cc(c1)NC(=O)CC)n2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)CCCCCCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C
Canonical_SMILESCCC(=O)Nc1cccc(c1)n1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CCN(CC1)CCCCCCCCCCCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI1/C52H72N8O4/c1-4-47(61)55-41-16-15-17-43(30-41)60-49(63)26-37(2)44-36-54-51(57-50(44)60)56-45-19-18-42(31-46(45)64-3)59-24-22-58(23-25-59)21-14-12-10-8-6-5-7-9-11-13-20-53-48(62)35-52-32-38-27-39(33-52)29-40(28-38)34-52/h15-19,26,30-31,36,38-40H,4-14,20-25,27-29,32-35H2,1-3H3,(H,53,62)(H,55,61)(H,54,56,57)/f/h53,55-56H
InChI_3D1S/C52H72N8O4/c1-4-47(61)55-41-16-15-17-43(30-41)60-49(63)26-37(2)44-36-54-51(57-50(44)60)56-45-19-18-42(31-46(45)64-3)59-24-22-58(23-25-59)21-14-12-10-8-6-5-7-9-11-13-20-53-48(62)35-52-32-38-27-39(33-52)29-40(28-38)34-52/h15-19,26,30-31,36,38-40H,4-14,20-25,27-29,32-35H2,1-3H3,(H,53,62)(H,55,61)(H,54,56,57)/t38-,39+,40-,52-
AuxInfo1/1/N:37,36,38,40,42,41,44,43,46,45,48,47,50,49,1,4,2,3,5,52,51,30,31,28,29,17,22,23,24,6,7,25,26,27,39,8,18,32,33,34,12,11,10,9,13,14,21,20,19,15,16,35,60,53,59,58,54,57,56,55,63,62,61,64/E:(22,23)(24,25)(27,28,29)(32,33,34)(38,39,40)/F:m/E:m/rA:136nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;;;;;;;;;;s28;s29;s22s23s25;s22s24s26;s23s24s27;s25s26s27;s18;;;s20s35;s21s37;;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s8d16;d15s16;s10s15s19;s11s28s29;s30s31s51;s13s16;s12s21;s20s52;d19;d20;d21;s14s38;s1;s2;s3;s4;s5;s6;s7;s8;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s58;s59;s60;/rC:-1.741,-3.0023,0;-1.7365,-2.0023,0;-6.942,-.0123,0;-.8712,-3.5063,0;-6.0752,-.5111,0;-.0014,-2.0051,0;-6.0809,1.4941,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8711,-1.5011,0;-6.9492,.9877,0;.003,-3.0102,0;-5.2068,-.0047,0;-5.2053,1.0005,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-20.8667,9.9119,0;1.5156,-4.8876,0;-25.4951,10.5523,0;-24.5139,12.3631,0;-24.0898,11.7909,0;-23.7288,10.7223,0;-23.3829,10.2584,0;-22.4391,11.9566,0;-7.8212,2.4826,0;-8.6798,.9752,0;-8.6946,2.9801,0;-9.5532,1.4727,0;-24.6908,11.308,0;-24.2839,10.8099,0;-23.369,12.5097,0;-22.6045,10.9018,0;-.8763,2.5102,0;-.218,-5.8849,0;-4.3459,2.5043,0;-21.7356,10.4069,0;.6488,-5.3862,0;-14.7784,5.4473,0;-15.6473,5.9422,0;-13.9095,4.9523,0;-16.5162,6.4372,0;-13.0405,4.4574,0;-17.3852,6.9321,0;-12.1716,3.9624,0;-18.2541,7.4271,0;-11.3027,3.4675,0;-19.123,7.922,0;-10.4338,2.9725,0;-19.9919,8.417,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-7.8182,1.4826,0;-9.5649,2.4776,0;-4.3401,-.5034,0;1.5171,-3.8876,0;-20.8608,8.9119,0;.866,-.5001,0;-20.0036,10.4169,0;2.3808,-5.3889,0;-4.3415,1.5043,0;-2.1747,-3.251,0;-2.1691,-1.7516,0;-7.3739,-.2642,0;-.8735,-4.0063,0;-6.0737,-1.0111,0;.4313,-1.7545,0;-6.0846,1.9941,0;-2.6069,2.0113,0;.4316,1.2558,0;-25.9398,10.7808,0;-25.5611,10.0567,0;-24.5287,12.8628,0;-25.0127,12.3972,0;-24.3107,12.2395,0;-24.5855,11.7256,0;-24.0995,10.3868,0;-23.5127,10.2714,0;-23.6892,9.8633,0;-23.0238,9.9104,0;-21.959,11.8172,0;-22.24,12.4152,0;-7.3285,2.3978,0;-7.6525,2.9533,0;-8.9987,.59,0;-8.3555,.5947,0;-8.3747,3.3644,0;-9.0167,3.3625,0;-10.0464,1.5548,0;-9.7206,1.0015,0;-25.1316,11.5439,0;-24.3684,10.3171,0;-23.2674,12.9992,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;.0313,-6.3183,0;-.4674,-5.4515,0;-.6515,-6.1342,0;-4.8458,2.5021,0;-3.8459,2.5064,0;-4.348,3.0043,0;-21.4881,10.8413,0;-21.9831,9.9724,0;.8981,-5.8196,0;.3994,-4.9528,0;-15.0259,5.0128,0;-14.5309,5.8817,0;-15.3998,6.3767,0;-15.8948,5.5078,0;-14.1569,4.5179,0;-13.662,5.3868,0;-16.2688,6.8716,0;-16.7637,6.0027,0;-13.288,4.0229,0;-12.7931,4.8918,0;-17.1377,7.3666,0;-17.6326,6.4977,0;-12.4191,3.528,0;-11.9242,4.3969,0;-18.0066,7.8615,0;-18.5015,6.9926,0;-11.5502,3.033,0;-11.0552,3.9019,0;-18.8755,8.3565,0;-19.3705,7.4876,0;-10.6813,2.5381,0;-10.1863,3.407,0;-19.7444,8.8514,0;-20.2394,7.9825,0;-4.3394,-1.0034,0;1.9505,-3.6383,0;-21.2924,8.6594,0;
DuplicatesCHEMBL5187719_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187719_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187719_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187719_p0.sdf