CompChem-Database: details for selected entry

CHEMBL111144_p7 (12101)

FormulaC43H69N10O6
MW822.08
InChIKeyLQEGZASPPAQUNS-XUKJPONANA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms128
Number_Heavy_Atoms59
Number_Rings4
Number_Bonds131
Rotat_Bonds27
Unbranched_Chain3
Chiral_Centers5
ONatoms16
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors9
OpenEye_HB_Acceptors8
Lipinski_HB_Donors8
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP3.63
logP3.6302
PSA225.21
MR233.168
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-157.94423
PM7_Total_Energy_ev-9844.64683
PM7_Electronic_Energy_ev-139900.6585
PM7_Dipole_Debye22.22019
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.124
PM7_LUMO_Energy_ev-3.039
PM7_COSMO_Area_square_ang700.01
PM7_COSMO_Volue_cubic_ang1090.71
PM7_Electron_Affinity_ev3.039
PM7_Ionization_Energy_ev11.124
PM7_Energy_Gap_ev8.085
PM7_Global_Hardness_ev4.0425
PM7_Global_Softness_ev0.24737167594310452
PM7_Chemical_Potential_ev-7.0815
PM7_Electronigativity_ev7.0815
PM7_Back_Donation_Energy_ev-1.010625
PM7_Electrophilicity_ev6.202553153988868
OPENEYE_Name[1-[[(1~{S})-2-[[3-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-piperidyl]-dimethyl-ammonium
SMILESc1ccc(cc1)CC(C(=O)NCCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)NC(=O)N4CCC(CC4)[NH+](C)C
Canonical_SMILESCC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CCNC(=O)[C@@H](NC(=O)N1CC[C@H](CC1)[NH+](C)C)Cc1ccccc1)CC1CCCCC1)O)C
InChI1/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/p+1/fC43H69N10O6/h45,47,49-52H,44H2/q+1
InChI_3D1S/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/p+1/t28-,34-,35-,36-,39-/m0/s1
AuxInfo1/1/N:28,29,27,30,31,37,16,1,17,18,2,3,19,20,4,5,35,21,22,38,23,24,36,32,34,6,33,41,10,25,7,8,26,42,40,43,12,11,39,9,14,13,15,47,49,44,48,45,51,52,50,53,46,59,55,54,57,56,58/E:(4,5)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;;;s21;s22;s19s20;s21s22;s10;;;;;s7;s8;s11;s12;s25;s28;s35;s13;s14s32;s29s37s39;s36;s34s42;s6d10;d9s10;s15s23s24;s9;s13s33;s14s38;s11s39;s12s42;s15s40;s26s30s31;d11;d12;d13;d14;d15;s43;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s47;s47;s48;s49;s50;s51;s52;s59;s53;/rC:6.3924,-12.5585,0;6.3939,-11.5585,0;5.5285,-13.0623,0;5.5227,-11.0571,0;4.6573,-12.5609,0;0,1.0051,0;4.65,-11.5558,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;1.9114,-6.8275,0;-1.7293,-2.0024,0;2.0498,-10.0594,0;1.4177,-11.4263,0;-2.6508,-9.2333,0;-1.666,-9.0592,0;-3.2983,-8.4712,0;-1.3254,-8.1135,0;-2.9577,-7.5255,0;.9162,-14.0369,0;-.5876,-13.1715,0;1.4176,-13.1657,0;-.0862,-12.3003,0;-1.9695,-7.3418,0;-.0839,-14.0354,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-.6785,-15.3185,0;-1.9616,-14.7239,0;3.7832,-11.057,0;-.8653,-.5012,0;-.5922,-4.2329,0;2.4126,-7.6928,0;-.4552,-6.4647,0;-4.3253,-3.506,0;2.9138,-8.5582,0;-2.5946,-2.5036,0;2.9165,-10.5582,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;.8674,1.5126,0;1.7348,0,0;.9189,-12.293,0;.8674,-1.4976,0;-1.7307,-1.0024,0;2.0484,-9.0594,0;-2.0934,-3.3689,0;.9114,-6.8289,0;2.4177,-11.4249,0;-1.0228,-14.3796,0;-.5946,-2.5008,0;2.4102,-5.9608,0;-.8626,-2.5012,0;1.1845,-10.5605,0;.9165,-10.5609,0;.7743,-4.597,0;6.8258,-12.8079,0;6.827,-11.3085,0;5.5299,-13.5623,0;5.5235,-10.5571,0;4.2254,-12.8127,0;-.4337,1.2538,0;-3.0827,-9.4852,0;-2.4786,-9.7027,0;-1.6653,-9.5592,0;-1.1734,-9.1448,0;-3.7324,-8.2231,0;-3.6177,-8.856,0;-.892,-8.3629,0;-1.0037,-7.7306,0;-2.9614,-7.0255,0;-3.4506,-7.4413,0;.8291,-14.5293,0;1.3861,-14.2077,0;-.9714,-12.851,0;-.9695,-13.4942,0;1.8004,-13.4873,0;1.8014,-12.8453,0;-.002,-11.8074,0;-.5566,-12.1309,0;-2.143,-6.8729,0;.0032,-14.5278,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-1.148,-15.4906,0;-.2091,-15.1464,0;-.5064,-15.788,0;-2.1338,-14.2544,0;-1.7895,-15.1933,0;-2.4311,-14.896,0;4.0326,-10.6236,0;3.5338,-11.4903,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;2.8452,-7.4422,0;1.9799,-7.9434,0;-.7058,-6.0321,0;-.2046,-6.8974,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;3.3464,-8.3076,0;3.1644,-8.9908,0;-2.8452,-2.0709,0;3.1659,-10.1248,0;-3.2094,-3.4375,0;.8428,-5.7129,0;-.5237,-5.3488,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;1.6151,-8.81,0;-2.3428,-3.8023,0;.662,-7.2622,0;2.6683,-11.8575,0;.7736,-4.097,0;-1.1949,-13.9102,0;
DuplicatesCHEMBL111144_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p7.sdf