CompChem-Database: details for selected entry

CHEMBL5197756_p0 (2540648)

FormulaC53H72N8O4
MW885.2
InChIKeyVKVAXJYSVRIXBS-IXZJHIADNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds145
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
XLogP9.21
logP10.4753
PSA133.72
MR271.17
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-96.90615
PM7_Total_Energy_ev-10153.36947
PM7_Electronic_Energy_ev-129659.5074
PM7_Dipole_Debye7.22435
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.698
PM7_LUMO_Energy_ev-0.789
PM7_COSMO_Area_square_ang890.06
PM7_COSMO_Volue_cubic_ang1146.54
PM7_Electron_Affinity_ev0.789
PM7_Ionization_Energy_ev7.698
PM7_Energy_Gap_ev6.909
PM7_Global_Hardness_ev3.4545
PM7_Global_Softness_ev0.28947749312490956
PM7_Chemical_Potential_ev-4.2435
PM7_Electronigativity_ev4.2435
PM7_Back_Donation_Energy_ev-0.863625
PM7_Electrophilicity_ev2.606352909248806
OPENEYE_Name~{N}-[4-[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]cyclopropanecarboxamide
SMILESc1cc(ccc1n2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)CCCCCCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C)NC(=O)C9CC9
Canonical_SMILESCOc1cc(ccc1Nc1ncc2c(n1)n(c1ccc(cc1)NC(=O)C1CC1)c(=O)cc2C)N1CCN(CC1)CCCCCCCCCCCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI1/C53H72N8O4/c1-37-27-49(63)61(43-17-15-42(16-18-43)56-51(64)41-13-14-41)50-45(37)36-55-52(58-50)57-46-20-19-44(31-47(46)65-2)60-25-23-59(24-26-60)22-12-10-8-6-4-3-5-7-9-11-21-54-48(62)35-53-32-38-28-39(33-53)30-40(29-38)34-53/h15-20,27,31,36,38-41H,3-14,21-26,28-30,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)/f/h54,56-57H
InChI_3D1S/C53H72N8O4/c1-37-27-49(63)61(43-17-15-42(16-18-43)56-51(64)41-13-14-41)50-45(37)36-55-52(58-50)57-46-20-19-44(31-47(46)65-2)60-25-23-59(24-26-60)22-12-10-8-6-4-3-5-7-9-11-21-54-48(62)35-53-32-38-28-39(33-53)30-40(29-38)34-53/h15-20,27,31,36,38-41H,3-14,21-26,28-30,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)/t38-,39+,40-,53-
AuxInfo1/1/N:39,40,43,42,45,44,47,46,49,48,51,50,22,23,4,5,1,2,3,6,53,52,32,33,30,31,17,24,25,26,7,27,28,29,41,8,18,35,36,37,34,12,10,11,9,13,14,21,19,15,20,16,38,61,54,60,59,55,58,57,56,64,62,63,65/E:(13,14)(15,16)(17,18)(23,24)(25,26)(28,29,30)(32,33,34)(38,39,40)/F:m/E:m/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;s1d2;s3d7;s4d5;s6;s7d13;s9;;;s9d17;s17;;;;s22;;;;;;;;;s30;s31;s20s22s23;s24s25s27;s24s26s28;s25s26s29;s27s28s29;s18;;s21s38;;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s8d16;d15s16;s10s15s19;s11s30s31;s32s33s52;s13s16;s12s20;s21s53;d19;d20;d21;s14s40;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;s32;s33;s33;s34;s35;s36;s37;s39;s39;s39;s40;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;s53;s53;s59;s60;s61;/rC:-.0038,-2.7487,0;-1.7388,-2.7485,0;-3.4645,-3.0022,0;-.0039,-3.7539,0;-1.7389,-3.7537,0;-3.466,-2.0022,0;-5.1996,-3.0098,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.2511,0;-4.3269,-3.5085,0;-.8714,-4.2615,0;-4.3387,-1.5034,0;-5.2099,-2.0047,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-.0056,-5.7616,0;-5.0968,-20.0235,0;.9808,-6.9364,0;.3382,-7.7026,0;-3.3372,-24.352,0;-5.3959,-24.4077,0;-5.1125,-23.7544,0;-4.3675,-22.9073,0;-4.1388,-22.3758,0;-6.0813,-22.4076,0;-5.1856,-5.0112,0;-3.4508,-5.0011,0;-5.1797,-6.0163,0;-3.4449,-6.0062,0;-.0057,-6.7616,0;-4.3938,-24.0333,0;-4.1659,-23.4319,0;-6.0953,-23.4895,0;-5.0851,-22.0235,0;-.8763,2.5102,0;-6.942,-2.0122,0;-5.091,-21.0235,0;-4.2744,-12.5186,0;-4.2686,-13.5186,0;-4.2803,-11.5186,0;-4.2628,-14.5186,0;-4.2861,-10.5186,0;-4.257,-15.5185,0;-4.2919,-9.5186,0;-4.2512,-16.5185,0;-4.2977,-8.5187,0;-4.2453,-17.5185,0;-4.3036,-7.5187,0;-4.2395,-18.5185,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3211,-4.5085,0;-4.3094,-6.5187,0;-4.3401,-.5034,0;-.8716,-5.2615,0;-4.2337,-19.5185,0;.866,-.5001,0;.8605,-5.2617,0;-5.9657,-19.5286,0;-6.0781,-1.5085,0;.4289,-2.4981,0;-2.1714,-2.4978,0;-3.0304,-3.2504,0;.4298,-4.0027,0;-2.1727,-4.0024,0;-3.0337,-1.751,0;-5.6308,-3.2629,0;-2.6069,2.0113,0;.4316,1.2558,0;1.4138,-7.1865,0;1.152,-6.4666,0;-.0946,-7.953,0;.6598,-8.0854,0;-3.3127,-24.8514,0;-2.8749,-24.1614,0;-5.8214,-24.6704,0;-5.1761,-24.8568,0;-5.3905,-24.1699,0;-4.808,-24.151,0;-3.8916,-23.0607,0;-4.0851,-22.4948,0;-3.6434,-22.4436,0;-4.0169,-21.8909,0;-6.2007,-21.9221,0;-6.5781,-22.4645,0;-5.3584,-4.542,0;-5.6775,-5.1004,0;-2.9578,-5.0846,0;-3.2834,-4.5299,0;-5.6725,-5.9314,0;-5.3498,-6.4864,0;-3.2694,-6.4743,0;-2.9532,-5.9155,0;-.4981,-6.8487,0;-4.3776,-24.5331,0;-3.6968,-23.2587,0;-6.5701,-23.6463,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;-6.6901,-2.4442,0;-7.1939,-1.5803,0;-7.3739,-2.2641,0;-5.591,-21.0264,0;-4.591,-21.0206,0;-3.7745,-12.5157,0;-4.7744,-12.5215,0;-4.7686,-13.5215,0;-3.7686,-13.5157,0;-3.7803,-11.5157,0;-4.7803,-11.5215,0;-4.7628,-14.5215,0;-3.7628,-14.5157,0;-3.7861,-10.5157,0;-4.7861,-10.5215,0;-4.757,-15.5215,0;-3.757,-15.5156,0;-3.7919,-9.5157,0;-4.7919,-9.5216,0;-4.7511,-16.5214,0;-3.7512,-16.5156,0;-3.7977,-8.5158,0;-4.7977,-8.5216,0;-4.7453,-17.5214,0;-3.7453,-17.5156,0;-3.8036,-7.5158,0;-4.8035,-7.5216,0;-4.7395,-18.5214,0;-3.7395,-18.5156,0;-4.7735,-.254,0;-1.3046,-5.5114,0;-3.7992,-19.766,0;
DuplicatesCHEMBL5197756_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197756_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197756_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197756_p0.sdf