CompChem-Database: details for selected entry

CHEMBL5199728_s0_p0 (2542719)

FormulaC50H73N7O11
MW948.17
InChIKeyJHBGNZHVGQWDTP-RQQIEFDGNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms68
Number_Rings3
Number_Bonds143
Rotat_Bonds32
Unbranched_Chain2
Chiral_Centers6
ONatoms18
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP8.26
logP8.0476
PSA216.06
MR257.221
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-433.2914
PM7_Total_Energy_ev-11679.1664
PM7_Electronic_Energy_ev-174920.0748
PM7_Dipole_Debye5.90281
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.683
PM7_LUMO_Energy_ev-0.555
PM7_COSMO_Area_square_ang826.37
PM7_COSMO_Volue_cubic_ang1227.69
PM7_Electron_Affinity_ev0.555
PM7_Ionization_Energy_ev8.683
PM7_Energy_Gap_ev8.128
PM7_Global_Hardness_ev4.064
PM7_Global_Softness_ev0.24606299212598426
PM7_Chemical_Potential_ev-4.619
PM7_Electronigativity_ev4.619
PM7_Back_Donation_Energy_ev-1.016
PM7_Electrophilicity_ev2.6248967765748032
OPENEYE_Name[(1~{S})-1-[(1~{S},2~{S})-2-[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-1-[[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]methyl]-3-phenyl-propoxy]carbonyloxy-2-methyl-propyl] (2~{S})-2-(dimethylamino)-3-methyl-butanoate
SMILESc1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)OC(=O)OC(C(C)C)OC(=O)C(C(C)C)N(C)C)NC(=O)C(C(C)(C)C)NC(=O)OC
Canonical_SMILESCOC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccccc1)OC(=O)O[C@@H](C(C)C)OC(=O)[C@@H](N(C)C)C(C)C)Cc1ccc(cc1)c1ccccn1
InChI1/C50H73N7O11/c1-31(2)39(56(11)12)44(60)67-45(32(3)4)68-48(63)66-38(37(28-33-20-16-15-17-21-33)52-42(58)40(49(5,6)7)53-46(61)64-13)30-57(55-43(59)41(50(8,9)10)54-47(62)65-14)29-34-23-25-35(26-24-34)36-22-18-19-27-51-36/h15-27,31-32,37-41,45H,28-30H2,1-14H3,(H,52,58)(H,53,61)(H,54,62)(H,55,59)/f/h52-55H
InChI_3D1S/C50H73N7O11/c1-31(2)39(56(11)12)44(60)67-45(32(3)4)68-48(63)66-38(37(28-33-20-16-15-17-21-33)52-42(58)40(49(5,6)7)53-46(61)64-13)30-57(55-43(59)41(50(8,9)10)54-47(62)65-14)29-34-23-25-35(26-24-34)36-22-18-19-27-51-36/h15-27,31-32,37-41,45H,28-30H2,1-14H3,(H,52,58)(H,53,61)(H,54,62)(H,55,59)/t37-,38-,39-,40+,41+,45-/m0/s1
AuxInfo1/1/N:24,25,26,27,28,29,30,31,32,33,34,35,36,37,1,2,3,4,5,8,9,12,10,11,6,7,13,38,39,40,44,45,15,16,14,17,46,47,43,41,42,18,19,20,48,21,22,23,49,50,51,52,54,55,53,56,57,58,59,60,61,62,63,65,66,67,64,68/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12)(16,17)(20,21)(23,24)(25,26)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;;;;;;;;;s15;s16;;s18;s19;s20;s24s25s43;s26s27;s38;s40s46;s45;s28s29s30s41;s31s32s33s42;d13s17;s18s46;s19;s21s41;s22s42;s34s35s43;s39s40s53;d18;d19;d20;d21;d22;d23;s20s48;s21s36;s22s37;s23s47;s23s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s52;s53;s54;s55;/rC:12.5739,.4682,0;11.7078,-.0318,0;12.5797,1.4682,0;;-.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;10.8387,.4734,0;11.7107,1.9733,0;4.1207,2.3682,0;3.2577,3.8733,0;.8675,.4975,0;-.8675,1.5027,0;2.3856,2.3732,0;10.8358,1.4785,0;4.1296,3.3733,0;.8675,1.5027,0;8.4532,1.1285,0;5.003,5.8707,0;12.1014,5.9479,0;8.8122,-1.2386,0;3.5034,6.0091,0;9.0963,4.2247,0;14.1043,6.9419,0;13.1073,7.9449,0;9.6018,6.0892,0;10.6047,7.0862,0;6.9455,-1.4652,0;6.5835,-.0981,0;8.3126,-1.1032,0;5.0119,8.8707,0;6.0089,7.8678,0;4.0089,7.8737,0;12.2309,4.4475,0;13.963,4.4424,0;9.6738,-2.7412,0;2.0009,5.1475,0;9.3228,2.358,0;4.9971,3.8707,0;6.7292,3.8656,0;7.9506,.2639,0;5.006,6.8707,0;13.1014,5.9449,0;13.1043,6.9449,0;10.6018,6.0863,0;8.4583,2.8605,0;7.5937,3.3631,0;10.5988,5.0863,0;7.4481,-.6006,0;5.0089,7.8707,0;0,2.0104,0;7.9557,1.996,0;5.8676,5.3682,0;8.8152,-.2386,0;4.006,6.8737,0;13.0984,4.9449,0;5.8646,4.3682,0;9.4532,1.1255,0;4.1355,5.3733,0;11.6039,6.8153,0;7.9447,-1.7361,0;4.0009,5.1416,0;9.5937,3.3572,0;11.5988,5.0833,0;9.6767,-1.7412,0;2.5034,6.0121,0;8.0963,4.2276,0;9.5988,5.0892,0;13.0061,.2169,0;11.707,-.5318,0;13.0138,1.7163,0;0,-.5,0;-1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;10.4057,.2234,0;11.7136,2.4733,0;4.5523,2.1156,0;3.2577,4.3733,0;1.3001,.2469,0;-1.3012,1.7514,0;14.1028,6.4419,0;14.1058,7.4419,0;14.6043,6.9405,0;13.6073,7.9434,0;12.6073,7.9464,0;13.1087,8.4449,0;9.6003,5.5892,0;9.6032,6.5892,0;9.1018,6.0907,0;10.1047,7.0877,0;11.1047,7.0848,0;10.6062,7.5862,0;6.5132,-1.2139,0;7.3778,-1.7164,0;6.6942,-1.8974,0;6.3322,-.5303,0;6.8348,.3342,0;6.1512,.1532,0;8.5639,-.6709,0;8.0613,-1.5355,0;8.7449,-1.3545,0;4.5119,8.8722,0;5.5119,8.8692,0;5.0134,9.3707,0;6.0104,8.3678,0;6.0075,7.3678,0;6.5089,7.8663,0;4.0075,7.3737,0;4.0104,8.3737,0;3.5089,7.8751,0;11.9822,4.8812,0;12.4796,4.0137,0;11.7972,4.1987,0;13.7117,4.0101,0;14.2142,4.8746,0;14.3952,4.1911,0;10.1738,-2.7427,0;9.1738,-2.7397,0;9.6723,-3.2412,0;1.5686,5.3988,0;2.4332,4.8962,0;1.7496,4.7152,0;9.0715,1.9257,0;9.5741,2.7902,0;5.2459,3.437,0;4.7484,4.3045,0;6.9805,4.2979,0;6.4779,3.4333,0;7.5183,.5152,0;5.506,6.8692,0;13.6014,5.9434,0;12.6043,6.9464,0;11.1018,6.0848,0;8.7095,3.2928,0;7.3424,2.9308,0;10.5973,4.5863,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;
DuplicatesCHEMBL5199728_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p0.sdf