CompChem-Database: details for selected entry

CHEMBL5199118_p7 (2542059)

FormulaC69H118N15O16
MW1413.78
InChIKeyAYYCKCGRMIBMQT-NPUCETHONA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms219
Number_Heavy_Atoms100
Number_Rings2
Number_Bonds220
Rotat_Bonds60
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP2.25
logP2.784
PSA496.31
MR381.129
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-710.89926
PM7_Total_Energy_ev-17588.93118
PM7_Electronic_Energy_ev-286828.67087
PM7_Dipole_Debye57.11249
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.406
PM7_LUMO_Energy_ev-3.362
PM7_COSMO_Area_square_ang1296.5
PM7_COSMO_Volue_cubic_ang1853.25
PM7_Electron_Affinity_ev3.362
PM7_Ionization_Energy_ev10.406
PM7_Energy_Gap_ev7.044
PM7_Global_Hardness_ev3.522
PM7_Global_Softness_ev0.2839295854628052
PM7_Chemical_Potential_ev-6.884
PM7_Electronigativity_ev6.884
PM7_Back_Donation_Energy_ev-0.8805
PM7_Electrophilicity_ev6.727634298693924
OPENEYE_Name(4~{S})-5-[[(1~{S})-2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-[[(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)CCCC[NH3+])C)CCC(=O)[O-])C(C)CC)CC(C)C)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C)CCC(=O)O)C
InChI1/C69H117N15O16/c1-14-42(12)57(83-67(98)54-24-20-28-84(54)69(100)52(33-41(10)11)81-60(91)45(71)34-44-21-16-15-17-22-44)68(99)77-47(25-26-56(87)88)62(93)74-43(13)59(90)76-46(23-18-19-27-70)63(94)79-50(31-39(6)7)65(96)80-51(32-40(8)9)66(97)82-53(36-85)61(92)73-35-55(86)75-49(30-38(4)5)64(95)78-48(58(72)89)29-37(2)3/h15-17,21-22,37-43,45-54,57,85H,14,18-20,23-36,70-71H2,1-13H3,(H2,72,89)(H,73,92)(H,74,93)(H,75,86)(H,76,90)(H,77,99)(H,78,95)(H,79,94)(H,80,96)(H,81,91)(H,82,97)(H,83,98)(H,87,88)/p+1/fC69H118N15O16/h70-71,73-83H,72H2/q+1
InChI_3D1S/C69H117N15O16/c1-14-42(12)57(83-67(98)54-24-20-28-84(54)69(100)52(33-41(10)11)81-60(91)45(71)34-44-21-16-15-17-22-44)68(99)77-47(25-26-56(87)88)62(93)74-43(13)59(90)76-46(23-18-19-27-70)63(94)79-50(31-39(6)7)65(96)80-51(32-40(8)9)66(97)82-53(36-85)61(92)73-35-55(86)75-49(30-38(4)5)64(95)78-48(58(72)89)29-37(2)3/h15-17,21-22,37-43,45-54,57,85H,14,18-20,23-36,70-71H2,1-13H3,(H2,72,89)(H,73,92)(H,74,93)(H,75,86)(H,76,90)(H,77,99)(H,78,95)(H,79,94)(H,80,96)(H,81,91)(H,82,97)(H,83,98)(H,87,88)/p+2/t42-,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1
AuxInfo1/1/N:25,29,30,31,32,35,36,33,34,27,28,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,51,23,47,48,50,49,46,38,39,52,65,66,68,67,64,69,57,6,56,59,58,54,60,62,61,53,55,24,9,20,63,10,13,12,11,14,15,16,18,17,7,19,8,72,73,71,75,80,77,82,81,78,83,84,76,79,74,70,100,87,98,99,88,91,90,89,92,93,94,96,95,85,97,86/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(87,88)/F:m/E:m/rA:218cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;;s44;;s8s46;s10s47;s11s52;s12s38;s13s26;s14s42;s15s45;s16s48;s17s49;s18s50;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s50;s37s41s63;s8s23s24;s10;s51;s56;s7s63;s11s39;s12s53;s9s60;s16s54;s17s55;s14s57;s19s58;s13s59;s15s62;s18s61;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s52;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;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;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;s62;s63;s64;s65;s66;s67;s68;s69;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s100;s72;s73;/rC:-5.7283,7.0293,0;-5.7297,6.0293,0;-4.8645,7.5332,0;-4.8584,5.528,0;-3.9932,7.0319,0;-3.9857,6.0268,0;2.1899,2.4664,0;.4981,3.2926,0;8.8751,-7.8708,0;8.8697,-12.8708,0;8.0117,-5.3699,0;-2.1007,3.7886,0;6.5534,.0957,0;4.1878,.4643,0;6.4178,-1.4041,0;8.0064,-10.3699,0;7.147,-4.1369,0;7.2826,-2.6371,0;2.8224,1.0997,0;2.1841,-2.9977,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5574,3.831,0;4.8203,-.9024,0;1.4955,5.0262,0;1.1274,6.3916,0;10.8719,-10.873,0;11.8708,-11.874,0;6.0085,-8.3678,0;5.0074,-9.3667,0;10.1481,-3.1401,0;11.147,-4.1412,0;4.1838,-3.2678,0;3.8163,-4.6334,0;5.4221,2.5969,0;-2.4688,5.1541,0;8.8761,-6.8708,0;2.685,-2.1322,0;4.0565,2.9644,0;3.1859,-1.2667,0;9.4178,-1.4073,0;10.4178,-1.4084,0;8.4178,-1.4062,0;.13,4.6581,0;9.8708,-11.8719,0;7.0074,-9.3689,0;9.147,-4.1391,0;5.5494,-3.6352,0;11.4178,-1.4094,0;6.2786,-6.3681,0;-.3687,3.7913,0;8.8708,-11.8708,0;7.1451,-5.869,0;-2.9675,4.2873,0;5.6869,-.4033,0;3.6869,-.4012,0;7.4178,-1.4052,0;8.0074,-9.3699,0;8.147,-4.138,0;6.416,-3.1362,0;3.689,1.5988,0;.6287,5.5249,0;10.8708,-11.873,0;6.0074,-9.3678,0;10.147,-4.1401,0;4.6829,-4.1343,0;4.5555,2.0979,0;.5008,1.5426,0;8.0032,-13.3699,0;12.4178,-1.4105,0;-3.4662,3.4205,0;3.1899,2.4653,0;8.8772,-5.8708,0;-1.2355,4.2899,0;8.0085,-8.3699,0;8.8719,-10.8708,0;6.6461,-5.0024,0;5.1878,.4632,0;2.8214,.0997,0;7.4189,-.4052,0;5.9169,-2.2696,0;8.1481,-3.138,0;1.6908,3.333,0;1.3634,3.7939,0;9.7406,-8.3718,0;9.7352,-13.3718,0;8.0128,-4.3699,0;-2.0992,2.7886,0;6.5545,1.0957,0;3.6887,1.3308,0;5.9188,-.5376,0;7.1398,-10.869,0;6.6479,-3.2704,0;7.2836,-1.6371,0;1.9569,1.6006,0;2.6832,-3.8642,0;1.1841,-2.9966,0;5.412,-6.8672,0;-6.1617,7.2786,0;-6.1627,5.7792,0;-4.866,8.0332,0;-4.8591,5.028,0;-3.5613,7.2838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.9907,4.0805,0;3.1241,3.5814,0;3.3079,4.2643,0;4.5708,-.4691,0;5.0698,-1.3357,0;4.387,-1.152,0;1.7448,5.4596,0;1.2461,4.5928,0;1.9289,4.7768,0;1.5608,6.1423,0;.694,6.641,0;1.3767,6.825,0;10.3719,-10.8724,0;11.3719,-10.8735,0;10.8724,-10.373,0;11.8713,-11.374,0;11.8703,-12.374,0;12.3708,-11.8746,0;6.5085,-8.3683,0;5.5085,-8.3673,0;6.009,-7.8678,0;5.008,-8.8667,0;5.0069,-9.8667,0;4.5074,-9.3662,0;9.6481,-3.1396,0;10.6481,-3.1407,0;10.1486,-2.6401,0;11.1465,-4.6412,0;11.1475,-3.6412,0;11.647,-4.1417,0;4.6171,-3.0182,0;3.7505,-3.5173,0;3.9343,-2.8345,0;3.5668,-4.2001,0;4.0659,-5.0667,0;3.3831,-4.8829,0;5.6716,2.1637,0;5.1726,3.0302,0;5.8554,2.8465,0;-2.0354,4.9048,0;-2.2195,5.5875,0;8.3761,-6.8703,0;9.3761,-6.8714,0;3.1178,-2.3827,0;2.2523,-1.8817,0;4.4897,3.214,0;3.6232,2.7149,0;3.6187,-1.5172,0;2.7532,-1.0162,0;9.4173,-1.9073,0;9.4184,-.9073,0;10.4184,-.9084,0;10.4173,-1.9084,0;8.4173,-1.9062,0;8.4184,-.9062,0;-.3034,4.9074,0;.5634,4.4087,0;9.8713,-11.3719,0;9.8703,-12.3719,0;7.008,-8.8689,0;7.0069,-9.8689,0;9.1465,-4.6391,0;9.1475,-3.6391,0;5.2999,-3.202,0;5.799,-4.0685,0;11.4184,-.9094,0;11.4173,-1.9094,0;6.029,-5.9348,0;6.5281,-6.8014,0;-.618,3.3579,0;8.3708,-11.8703,0;7.3947,-6.3023,0;-3.4009,4.5366,0;5.9364,-.8366,0;4.1196,-.6517,0;7.4173,-1.9052,0;8.5074,-9.3704,0;8.1465,-4.638,0;6.6655,-3.5694,0;3.9385,1.1655,0;.1953,5.7742,0;10.8703,-12.373,0;6.0069,-9.8678,0;10.1465,-4.6401,0;4.9324,-4.5676,0;4.8051,1.6646,0;7.5704,-13.1195,0;8.0027,-13.8699,0;12.4184,-.9105,0;12.4173,-1.9105,0;-3.8996,3.6699,0;-3.0328,3.1712,0;3.4404,2.8981,0;9.3105,-5.6213,0;-1.2362,4.7899,0;7.5758,-8.1195,0;9.3052,-10.6213,0;6.1461,-5.0019,0;5.4382,.896,0;2.3881,-.1498,0;7.8522,-.1556,0;5.4169,-2.2691,0;8.5813,-2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DuplicatesCHEMBL5199118_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199118_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199118_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199118_p7.sdf