CompChem-Database: details for selected entry

CHEMBL5196114 (2538867)

FormulaC65H116N14O15
MW1333.72
InChIKeyFZGKBBKUMCZUAD-CYLWXOORNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms210
Number_Heavy_Atoms94
Number_Rings1
Number_Bonds210
Rotat_Bonds57
Unbranched_Chain9
Chiral_Centers8
ONatoms29
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors17
OpenEye_HB_Acceptors15
Lipinski_HB_Donors14
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP1.87
logP6.8711
PSA460.81
MR359.519
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-861.8558
PM7_Total_Energy_ev-16596.74195
PM7_Electronic_Energy_ev-273441.70748
PM7_Dipole_Debye9.30632
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.553
PM7_LUMO_Energy_ev0.427
PM7_COSMO_Area_square_ang1218.51
PM7_COSMO_Volue_cubic_ang1789.98
PM7_Electron_Affinity_ev-0.427
PM7_Ionization_Energy_ev9.553
PM7_Energy_Gap_ev9.98
PM7_Global_Hardness_ev4.99
PM7_Global_Softness_ev0.20040080160320642
PM7_Chemical_Potential_ev-4.563
PM7_Electronigativity_ev4.563
PM7_Back_Donation_Energy_ev-1.2475
PM7_Electrophilicity_ev2.0862694388777556
OPENEYE_Name(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[2-(decanoylamino)-2-methyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-2-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-~{N}-[2-[[2-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-1,1-dimethyl-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]pentanediamide
SMILESC(=O)(C1CCCN1C(=O)C(C)(C)NC(=O)CCCCCCCCC)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)CO)CC(C)C)CCC(=O)N)(C)C)(C)C)CCC(=O)N)CCC(=O)N)(C)CC)CC(C)C
Canonical_SMILESCCCCCCCCCC(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CO)CC(C)C)CCC(=O)N)(C)C)(C)C)CCC(=O)N)CCC(=O)N)(CC)C)CC(C)C)(C)C
InChI1/C65H116N14O15/c1-16-18-19-20-21-22-23-26-51(84)75-64(13,14)61(94)79-33-24-25-47(79)57(90)72-46(36-40(7)8)56(89)77-65(15,17-2)60(93)74-43(28-31-49(67)82)52(85)70-44(29-32-50(68)83)55(88)76-63(11,12)59(92)78-62(9,10)58(91)73-42(27-30-48(66)81)53(86)71-45(35-39(5)6)54(87)69-41(37-80)34-38(3)4/h38-47,80H,16-37H2,1-15H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,87)(H,70,85)(H,71,86)(H,72,90)(H,73,91)(H,74,93)(H,75,84)(H,76,88)(H,77,89)(H,78,92)/f/h69-78H,66-68H2
InChI_3D1S/C65H116N14O15/c1-16-18-19-20-21-22-23-26-51(84)75-64(13,14)61(94)79-33-24-25-47(79)57(90)72-46(36-40(7)8)56(89)77-65(15,17-2)60(93)74-43(28-31-49(67)82)52(85)70-44(29-32-50(68)83)55(88)76-63(11,12)59(92)78-62(9,10)58(91)73-42(27-30-48(66)81)53(86)71-45(35-39(5)6)54(87)69-41(37-80)34-38(3)4/h38-47,80H,16-37H2,1-15H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,87)(H,70,85)(H,71,86)(H,72,90)(H,73,91)(H,74,93)(H,75,84)(H,76,88)(H,77,89)(H,78,92)/t41-,42-,43-,44-,45-,46-,47-,65+/m0/s1
AuxInfo1/1/N:19,20,25,26,21,22,23,24,29,30,32,33,27,28,31,38,39,44,46,48,47,45,43,15,16,37,40,41,42,34,35,36,17,51,49,50,52,60,58,59,61,53,54,56,55,57,18,3,4,5,6,8,7,9,10,11,1,12,14,13,2,63,65,62,64,67,68,69,75,72,71,70,73,74,76,78,77,79,66,94,82,83,84,85,87,86,88,89,90,80,91,93,92,81/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:210cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s15;s1s16;;;;;;;;;;;;;;;;s3;s4;s5;s6;s19;s20;s34;s35;s36;s37;s38;s43;s44;s45;s46s47;;;;;s7s40;s8s41;s9s49;s10s42;s11s50;s21s22s49;s23s24s50;s25s26s51;s51s52;s2s27s28;s12s29s30;s13s31s39;s14s32s33;s2s17s18;s3;s4;s5;s1s57;s7s55;s8s56;s12s53;s13s54;s9s61;s6s62;s11s64;s10s65;s14s63;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;s52;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;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;s35;s35;s36;s36;s37;s37;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s94;/rC:2.2261,.5435,0;.4981,3.2926,0;7.2009,-13.546,0;1.0517,-7.5483,0;3.4847,-10.6808,0;2.2271,5.2952,0;10.441,-11.2005,0;3.6941,-6.5393,0;12.7503,-11.8325,0;5.118,-7.0295,0;2.8334,-1.7724,0;8.0499,-11.0797,0;2.6032,-4.4081,0;7.2855,-8.5468,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.0145,9.8072,0;4.8372,-4.3119,0;13.1976,-9.0397,0;14.594,-9.2633,0;4.9713,.5578,0;4.4667,1.879,0;10.7219,-13.9181,0;10.4982,-15.3145,0;.8621,4.6592,0;1.8647,2.9287,0;8.2736,-9.6833,0;6.6535,-10.856,0;2.0987,-3.0869,0;7.5091,-7.1503,0;5.8891,-8.3231,0;8.0109,-12.9597,0;1.4601,-6.6355,0;3.8931,-9.768,0;3.0924,5.7966,0;9.1492,9.3058,0;3.9243,-3.9036,0;8.821,-12.3733,0;1.8684,-5.7226,0;4.3014,-8.8552,0;3.9576,6.2979,0;8.2839,8.8045,0;4.8229,6.7992,0;7.4187,8.3032,0;5.6882,7.3005,0;6.5534,7.8019,0;12.9739,-10.4361,0;3.6501,.0533,0;12.1183,-14.1418,0;13.7384,-12.969,0;9.631,-11.7869,0;2.7812,-6.131,0;12.1639,-11.0225,0;4.7097,-7.9423,0;3.2418,-.8596,0;13.784,-9.8497,0;4.0584,.9661,0;11.3083,-14.7282,0;12.9283,-13.5554,0;1.3634,3.7939,0;7.4635,-10.2696,0;3.0115,-3.4953,0;6.6991,-7.7367,0;.5008,1.5426,0;6.288,-13.1377,0;.057,-7.6511,0;2.49,-10.7836,0;2.3289,-.4512,0;11.3539,-11.6089,0;3.7969,-7.534,0;9.0446,-10.9769,0;3.1896,-5.2181,0;12.342,-12.7454,0;2.2286,4.2952,0;3.4198,-2.5824,0;6.1127,-6.9267,0;6.8772,-9.4596,0;3.0362,1.1299,0;-.3687,3.7913,0;7.3037,-14.5407,0;1.6381,-8.3584,0;4.0711,-11.4909,0;1.3603,5.7939,0;10.3382,-10.2058,0;4.5041,-5.9529,0;13.745,-11.7297,0;4.5316,-6.2195,0;1.8387,-1.8752,0;7.6416,-11.9925,0;1.6085,-4.5109,0;8.2802,-8.444,0;14.5484,-12.3826,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;10.2651,9.3745,0;9.7638,10.2398,0;10.4471,10.0578,0;4.633,-4.7683,0;5.0413,-3.8555,0;5.2936,-4.5161,0;13.6026,-8.7465,0;12.7926,-9.3329,0;12.9044,-8.6347,0;14.8872,-9.6684,0;14.3008,-8.8583,0;14.999,-8.9702,0;4.7671,.1014,0;5.4277,.3536,0;5.1754,1.0142,0;4.0103,2.0831,0;4.9232,1.6748,0;4.6709,2.3354,0;11.1269,-13.6249,0;10.3169,-14.2113,0;10.4287,-13.5131,0;10.205,-14.9095,0;10.7914,-15.7195,0;10.0932,-15.6077,0;.4294,4.4085,0;1.2947,4.9098,0;.6114,5.0918,0;1.4321,2.678,0;2.2973,3.1793,0;2.1154,2.496,0;8.5668,-10.0883,0;7.9804,-9.2782,0;8.6786,-9.3901,0;6.3603,-10.451,0;6.9467,-11.261,0;6.2485,-11.1492,0;2.3028,-2.6305,0;1.8945,-3.5434,0;1.6422,-2.8828,0;7.216,-6.7453,0;7.8023,-7.5554,0;7.9142,-6.8572,0;5.5959,-7.9181,0;6.1823,-8.7281,0;5.4841,-8.6163,0;8.3041,-13.3647,0;7.7177,-12.5547,0;1.9165,-6.8396,0;1.0037,-6.4313,0;4.3495,-9.9722,0;3.4366,-9.5638,0;2.8417,6.2292,0;3.343,5.3639,0;8.8985,9.7385,0;9.3999,8.8732,0;3.7202,-4.36,0;4.1285,-3.4472,0;9.1141,-12.7783,0;8.5278,-11.9683,0;2.0726,-5.2662,0;1.412,-5.5185,0;3.845,-8.651,0;4.7578,-9.0593,0;4.2083,5.8653,0;3.707,6.7305,0;8.0333,9.2371,0;8.5346,8.3719,0;5.0736,6.3666,0;4.5722,7.2318,0;7.168,8.7358,0;7.6693,7.8706,0;5.9388,6.8679,0;5.4375,7.7332,0;6.3028,8.2345,0;6.8041,7.3692,0;13.2671,-10.8411,0;12.6808,-10.0311,0;4.1065,-.1509,0;3.1937,.2574,0;11.8251,-13.7368,0;12.4115,-14.5468,0;14.0316,-13.374,0;13.4452,-12.564,0;9.9242,-12.1919,0;2.5771,-6.5874,0;11.8707,-10.6175,0;5.1661,-8.1465,0;3.6982,-1.0637,0;14.0772,-10.2547,0;3.602,1.1703,0;11.6015,-15.1332,0;13.2215,-13.9604,0;6.2366,-12.6404,0;5.883,-13.4309,0;-.2361,-7.2461,0;-.1471,-8.1075,0;2.1968,-10.3786,0;2.2859,-11.2401,0;1.9239,-.7444,0;11.4053,-12.1062,0;3.3918,-7.8272,0;9.2488,-10.5205,0;3.6869,-5.1667,0;11.8446,-12.7968,0;2.662,4.0459,0;3.9172,-2.531,0;6.3169,-6.4703,0;6.3798,-9.511,0;15.0048,-12.5868,0;
DuplicatesCHEMBL5196114
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196114.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196114.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196114.sdf