CompChem-Database: details for selected entry

CHEMBL5187321 (2529223)

FormulaC46H64N6O8
MW829.05
InChIKeyYBOAZNCNPGOFGN-VXHCMFKWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms60
Number_Rings4
Number_Bonds127
Rotat_Bonds27
Unbranched_Chain5
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.11
logP7.631
PSA175.48
MR240.831
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-303.11608
PM7_Total_Energy_ev-9995.64289
PM7_Electronic_Energy_ev-119585.85245
PM7_Dipole_Debye0.03585
PM7_Point_GroupC2
PM7_HOMO_Energy_ev-9.122
PM7_LUMO_Energy_ev-0.472
PM7_COSMO_Area_square_ang872.54
PM7_COSMO_Volue_cubic_ang1060.98
PM7_Electron_Affinity_ev0.472
PM7_Ionization_Energy_ev9.122
PM7_Energy_Gap_ev8.65
PM7_Global_Hardness_ev4.325
PM7_Global_Softness_ev0.23121387283236994
PM7_Chemical_Potential_ev-4.797
PM7_Electronigativity_ev4.797
PM7_Back_Donation_Energy_ev-1.08125
PM7_Electrophilicity_ev2.6602553757225436
OPENEYE_Namebutyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{S})-2-(butoxycarbonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate
SMILESC(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)OCCCC)c3cccc(c3)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)OCCCC
Canonical_SMILESCCCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCCCC)CC(C)C)CC(C)C
InChI1/C46H64N6O8/c1-7-9-25-59-45(57)49-37(27-31(3)4)43(55)51-23-13-19-39(51)41(53)47-35-17-11-15-33(29-35)21-22-34-16-12-18-36(30-34)48-42(54)40-20-14-24-52(40)44(56)38(28-32(5)6)50-46(58)60-26-10-8-2/h11-12,15-18,29-32,37-40H,7-10,13-14,19-20,23-28H2,1-6H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/f/h47-50H
InChI_3D1S/C46H64N6O8/c1-7-9-25-59-45(57)49-37(27-31(3)4)43(55)51-23-13-19-39(51)41(53)47-35-17-11-15-33(29-35)21-22-34-16-12-18-36(30-34)48-42(54)40-20-14-24-52(40)44(56)38(28-32(5)6)50-46(58)60-26-10-8-2/h11-12,15-18,29-32,37-40H,7-10,13-14,19-20,23-28H2,1-6H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t37-,38-,39-,40-/m0/s1
AuxInfo1/1/N:29,30,31,32,33,34,35,36,37,38,3,4,21,22,5,6,7,8,23,24,1,2,25,26,41,42,39,40,9,10,45,46,11,12,13,14,43,44,27,28,15,16,17,18,19,20,49,50,51,52,47,48,53,54,55,56,57,58,59,60/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)/gE:(1,2)(3,4)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s1s5d9;s2s6d10;d7s9;d8s10;;;;;;;;;s21;s22;s21;s22;s15s23;s16s24;;;;;;;s29;s30;s35;s36;;;s37;s38;s17s39;s18s40;s31s32s39;s33s34s40;s17s25s27;s18s26s28;s13s15;s14s16;s19s43;s20s44;d15;d16;d17;d18;d19;d20;s19s41;s20s42;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s49;s50;s51;s52;/rC:3.1913,-2.3104,0;2.6916,-3.1766,0;5.1944,-.5783,0;.6885,-4.9088,0;4.691,-1.4424,0;1.1919,-4.0447,0;4.6927,.2928,0;1.1901,-5.7798,0;3.1893,-.5731,0;2.6936,-4.9139,0;3.6909,-1.4442,0;2.1919,-4.0429,0;3.6876,.2998,0;2.1952,-5.7868,0;1.8142,1.8173,0;4.0686,-7.3044,0;.4981,3.2926,0;3.1604,-5.8764,0;-.3713,5.5233,0;4.6535,-7.7479,0;;5.1163,-4.1769,0;1.0015,0,0;5.6152,-5.0453,0;-.3065,.9518,0;4.1383,-4.3853,0;1.3133,.9518,0;4.9452,-5.7898,0;-1.8779,9.8512,0;7.6408,-11.2229,0;-2.6009,3.9218,0;-2.969,5.2873,0;2.1494,-8.8727,0;3.1457,-9.8764,0;-1.3766,8.9859,0;7.144,-10.3551,0;-.8753,8.1206,0;6.6472,-9.4872,0;-1.2355,4.2899,0;3.1531,-7.8764,0;-.374,7.2554,0;6.1504,-8.6194,0;-.3687,3.7913,0;3.1567,-6.8764,0;-2.1022,4.7886,0;3.1494,-8.8764,0;.5008,1.5426,0;4.0282,-5.3796,0;2.8142,1.8162,0;3.0686,-7.3033,0;.13,4.6581,0;4.1567,-6.88,0;1.3151,2.6838,0;4.5677,-8.1709,0;1.3634,3.7939,0;2.2962,-5.3732,0;-1.3713,5.5218,0;4.1504,-8.6121,0;.1274,6.3901,0;5.6535,-7.7515,0;5.6944,-.5796,0;.1885,-4.9075,0;4.9405,-1.8757,0;.9424,-3.6114,0;4.9445,.7248,0;.9384,-6.2118,0;2.6893,-.5741,0;3.1936,-4.913,0;.0518,-.4973,0;-.4893,-.1031,0;5.5733,-3.9741,0;4.962,-3.7013,0;1.4904,-.1047,0;.9488,-.4972,0;5.9496,-5.417,0;6.0201,-4.7519,0;-.7634,.7487,0;-.5571,1.3845,0;4.0868,-3.8879,0;3.6383,-4.3835,0;1.7697,.7476,0;5.3496,-6.0838,0;-1.4453,10.1018,0;-2.3106,9.6005,0;-2.1286,10.2838,0;8.0748,-10.9745,0;7.2069,-11.4714,0;7.8893,-11.6569,0;-3.0343,4.1712,0;-2.1675,3.6725,0;-2.8503,3.4884,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;2.1476,-9.3727,0;2.1512,-8.3727,0;1.6494,-8.8709,0;2.6457,-9.8745,0;3.6457,-9.8782,0;3.1439,-10.3764,0;-1.8092,8.7352,0;-.944,9.2366,0;6.7101,-10.6035,0;7.5779,-10.1067,0;-1.3079,7.87,0;-.4427,8.3713,0;6.2133,-9.7357,0;7.0811,-9.2388,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.6531,-7.8745,0;3.6531,-7.8782,0;-.8066,7.0047,0;.0587,7.506,0;5.7164,-8.8678,0;6.5843,-8.371,0;-.618,3.3579,0;2.6567,-6.8746,0;-1.8529,5.222,0;3.6494,-8.8782,0;3.0647,2.249,0;2.8182,-7.7361,0;.63,4.6588,0;4.4083,-6.4479,0;
DuplicatesCHEMBL5187321
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187321.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187321.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187321.sdf