CompChem-Database: details for selected entry

CHEMBL5187719_p7 (2529650)

FormulaC52H73N8O4
MW874.2
InChIKeyGDQXEVQGLSPXRS-PBRUNQLWNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms137
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds144
Rotat_Bonds24
Unbranched_Chain13
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP9.16
logP10.6895
PSA134.92
MR269.44
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol3.76895
PM7_Total_Energy_ev-10039.09423
PM7_Electronic_Energy_ev-123590.9125
PM7_Dipole_Debye15.8688
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.228
PM7_LUMO_Energy_ev-3.526
PM7_COSMO_Area_square_ang875.76
PM7_COSMO_Volue_cubic_ang1131.01
PM7_Electron_Affinity_ev3.526
PM7_Ionization_Energy_ev10.228
PM7_Energy_Gap_ev6.702
PM7_Global_Hardness_ev3.351
PM7_Global_Softness_ev0.29841838257236647
PM7_Chemical_Potential_ev-6.877
PM7_Electronigativity_ev6.877
PM7_Back_Donation_Energy_ev-0.83775
PM7_Electrophilicity_ev7.056569531483139
OPENEYE_Name~{N}-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-4-ium-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)N5CC[NH+](CC5)CCCCCCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C
Canonical_SMILESCCC(=O)Nc1cccc(c1)n1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](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)/p+1/fC52H73N8O4/h53,55-56,58H/q+1
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)/p+1/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:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s57;/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;;-13.6781,16.1485,0;1.5156,-4.8876,0;-16.8054,19.6202,0;-14.8884,20.3729,0;-14.9327,19.6621,0;-15.345,18.6122,0;-15.3793,18.0346,0;-13.5635,18.7253,0;-7.8212,2.4826,0;-8.6798,.9752,0;-8.6946,2.9801,0;-9.5532,1.4727,0;-15.7034,19.68,0;-15.7131,19.0369,0;-13.9183,19.7474,0;-14.3695,18.0252,0;-.8763,2.5102,0;-.218,-5.8849,0;-4.3459,2.5043,0;-14.0238,17.0868,0;.6488,-5.3862,0;-11.8982,8.8115,0;-12.2439,9.7498,0;-11.5525,7.8731,0;-12.5895,10.6882,0;-11.2068,6.9348,0;-12.9352,11.6265,0;-10.8612,5.9964,0;-13.2809,12.5649,0;-10.5155,5.0581,0;-13.6266,13.5032,0;-10.1698,4.1197,0;-13.9723,14.4416,0;-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;-14.3179,15.3799,0;.866,-.5001,0;-12.6927,15.9787,0;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;-16.9984,20.0814,0;-17.1752,19.2837,0;-14.5777,20.7647,0;-15.2479,20.7204,0;-14.8126,20.1475,0;-15.3539,19.9315,0;-15.8447,18.5945,0;-15.4702,18.1281,0;-15.8682,17.9298,0;-15.3289,17.5371,0;-13.286,18.3094,0;-13.1157,18.9479,0;-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;-15.8886,20.1444,0;-16.0952,18.7144,0;-13.5252,20.0564,0;-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;-13.5546,17.2597,0;-14.493,16.914,0;.8981,-5.8196,0;.3994,-4.9528,0;-12.3674,8.6386,0;-11.429,8.9843,0;-11.7747,9.9227,0;-12.713,9.577,0;-12.0217,7.7003,0;-11.0833,8.046,0;-12.1204,10.861,0;-13.0587,10.5153,0;-11.676,6.7619,0;-10.7377,7.1076,0;-12.466,11.7994,0;-13.4044,11.4537,0;-11.3303,5.8236,0;-10.392,6.1692,0;-12.8117,12.7377,0;-13.7501,12.392,0;-10.9847,4.8852,0;-10.0463,5.2309,0;-13.1574,13.6761,0;-14.0958,13.3304,0;-10.639,3.9469,0;-9.7006,4.2925,0;-13.5031,14.6144,0;-14.4414,14.2687,0;-4.3394,-1.0034,0;1.9505,-3.6383,0;-14.8107,15.4648,0;-10.0566,2.3869,0;
DuplicatesCHEMBL5187719_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187719_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187719_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187719_p7.sdf