CompChem-Database: details for selected entry

CHEMBL5191011_p7 (2533281)

FormulaC71H122N15O15
MW1425.84
InChIKeyFTLLZBQTLKZJMP-NSZUBYGVNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms224
Number_Heavy_Atoms101
Number_Rings2
Number_Bonds225
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms30
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors19
OpenEye_HB_Acceptors15
Lipinski_HB_Donors14
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP3.72
logP4.4477
PSA476.08
MR389.581
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-699.79493
PM7_Total_Energy_ev-17593.64
PM7_Electronic_Energy_ev-337896.27115
PM7_Dipole_Debye27.91143
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.588
PM7_LUMO_Energy_ev-3.191
PM7_COSMO_Area_square_ang1139.21
PM7_COSMO_Volue_cubic_ang1873.47
PM7_Electron_Affinity_ev3.191
PM7_Ionization_Energy_ev10.588
PM7_Energy_Gap_ev7.397
PM7_Global_Hardness_ev3.6985
PM7_Global_Softness_ev0.27037988373665
PM7_Chemical_Potential_ev-6.8895
PM7_Electronigativity_ev6.8895
PM7_Back_Donation_Energy_ev-0.924625
PM7_Electrophilicity_ev6.416819014465323
OPENEYE_Name(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(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]-3-methyl-butanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]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)CCC(=O)[O-])CC(C)C)CC(C)C)CCCC[NH3+])C)C(C)C)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)CCC(=O)O)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)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)C
InChI1/C71H121N15O15/c1-16-44(14)59(85-68(98)55-26-22-30-86(55)71(101)54(35-42(10)11)83-62(92)47(73)36-46-23-18-17-19-24-46)70(100)84-58(43(12)13)69(99)76-45(15)61(91)78-48(25-20-21-29-72)64(94)81-53(34-41(8)9)67(97)82-52(33-40(6)7)66(96)79-49(27-28-57(88)89)63(93)75-37-56(87)77-51(32-39(4)5)65(95)80-50(60(74)90)31-38(2)3/h17-19,23-24,38-45,47-55,58-59H,16,20-22,25-37,72-73H2,1-15H3,(H2,74,90)(H,75,93)(H,76,99)(H,77,87)(H,78,91)(H,79,96)(H,80,95)(H,81,94)(H,82,97)(H,83,92)(H,84,100)(H,85,98)(H,88,89)/p+1/fC71H122N15O15/h72-73,75-85H,74H2/q+1
InChI_3D1S/C71H121N15O15/c1-16-44(14)59(85-68(98)55-26-22-30-86(55)71(101)54(35-42(10)11)83-62(92)47(73)36-46-23-18-17-19-24-46)70(100)84-58(43(12)13)69(99)76-45(15)61(91)78-48(25-20-21-29-72)64(94)81-53(34-41(8)9)67(97)82-52(33-40(6)7)66(96)79-49(27-28-57(88)89)63(93)75-37-56(87)77-51(32-39(4)5)65(95)80-50(60(74)90)31-38(2)3/h17-19,23-24,38-45,47-55,58-59H,16,20-22,25-37,72-73H2,1-15H3,(H2,74,90)(H,75,93)(H,76,99)(H,77,87)(H,78,91)(H,79,96)(H,80,95)(H,81,94)(H,82,97)(H,83,92)(H,84,100)(H,85,98)(H,88,89)/p+2/t44-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
AuxInfo1/1/N:25,29,30,31,32,33,34,35,36,27,28,37,38,39,26,43,1,2,3,45,46,21,4,5,47,22,44,42,53,23,49,50,51,52,48,40,41,66,67,68,69,65,70,71,58,6,57,59,56,55,60,61,62,54,24,9,20,64,63,10,13,12,11,14,15,16,17,7,19,18,8,74,75,73,77,82,79,83,81,80,84,85,78,86,76,72,89,100,101,90,93,92,91,94,95,96,97,87,99,98,88/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(23,24)(88,89)/F:m/E:m/rA:223cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;;;s6;s9;s20;s25;s42;;s45;s45;;;;;;s46;s8s48;s10s49;s11s44;s12s40;s13s26;s14s47;s15s50;s16s51;s17s52;s18;s19;s27s28s48;s29s30s49;s31s32s50;s33s34s51;s35s36s52;s37s38s64;s39s43s63;s8s23s24;s10;s53;s57;s7s63;s11s41;s12s54;s9s60;s15s55;s16s56;s19s58;s13s59;s14s62;s17s61;s18s64;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;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;s38;s39;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s73;s73;s74;s74;s75;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s74;s75;/rC:-3.9989,8.764,0;-3.1351,9.2679,0;-4.0003,7.764,0;-2.2638,8.7666,0;-3.129,7.2627,0;-2.2563,7.7615,0;1.8142,1.8173,0;.4981,3.2926,0;14.403,-6.8923,0;17.1372,-4.8952,0;12.4049,-5.1581,0;-.3713,5.5233,0;8.4091,-1.1538,0;9.0417,-2.5205,0;16.7687,-7.2608,0;11.0395,-4.5227,0;10.407,-3.156,0;4.1799,1.4487,0;6.411,.5803,0;10.4012,-8.6201,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.8105,-1.65,0;8.7766,.2118,0;-2.6009,3.9218,0;-2.969,5.2873,0;19.8685,-5.6301,0;20.236,-4.2645,0;16.0337,-9.9921,0;17.3993,-10.3596,0;13.1401,-2.1589,0;14.5058,-2.5263,0;8.4033,-6.6179,0;8.0388,-5.2515,0;6.2794,2.8125,0;7.645,2.4451,0;2.9458,-.416,0;-.7394,6.8888,0;13.904,-6.0257,0;10.9021,-7.7546,0;4.3115,-.7834,0;11.403,-6.8891,0;11.6413,-1.0233,0;12.5079,-.5242,0;10.7748,-1.5224,0;-1.2355,4.2899,0;18.5029,-5.2627,0;16.4012,-8.6264,0;12.7726,-3.5245,0;9.4052,-4.8869,0;13.3744,-.0251,0;-.3687,3.7913,0;17.6363,-5.7617,0;11.904,-6.0236,0;.1274,6.3901,0;7.9101,-.2873,0;9.9082,-2.0215,0;15.9021,-7.7599,0;11.9061,-4.0236,0;9.9061,-4.0215,0;3.3133,.9497,0;5.9119,1.4469,0;-2.1022,4.7886,0;19.3694,-4.7636,0;16.9003,-9.493,0;13.6392,-3.0254,0;8.9042,-5.7524,0;6.7785,1.946,0;3.8124,.0831,0;.5008,1.5426,0;17.6381,-4.0297,0;14.241,.4739,0;.626,7.2569,0;2.8142,1.8162,0;13.4049,-5.1592,0;.13,4.6581,0;15.403,-6.8933,0;16.7697,-6.2608,0;11.0385,-5.5227,0;7.411,.5793,0;9.4091,-1.1549,0;9.0406,-3.5205,0;11.407,-3.157,0;5.0453,.9478,0;1.3151,2.6838,0;1.3634,3.7939,0;13.9021,-7.7578,0;16.1372,-4.8941,0;11.9058,-4.2915,0;-1.3713,5.5218,0;7.9082,-2.0193,0;8.1762,-2.0196,0;17.6342,-7.7617,0;10.174,-4.0217,0;9.9079,-2.2894,0;4.1809,2.4487,0;5.9101,-.2851,0;10.9003,-9.4866,0;9.4012,-8.619,0;-4.4323,9.0133,0;-3.1366,9.7679,0;-4.4333,7.5139,0;-1.8319,9.0185,0;-3.1297,6.7627,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.2438,-1.4005,0;4.3773,-1.8995,0;5.0601,-2.0833,0;9.0262,-.2215,0;9.2099,.4613,0;8.5271,.6451,0;-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;20.3018,-5.3806,0;19.4352,-5.8797,0;20.118,-6.0634,0;20.4855,-4.6978,0;19.9864,-3.8312,0;20.6692,-4.015,0;16.2832,-10.4254,0;15.7842,-9.5588,0;15.6004,-10.2416,0;17.8326,-10.11,0;16.9661,-10.6091,0;17.6489,-10.7928,0;12.7068,-2.4084,0;13.5734,-1.9093,0;12.8906,-1.7256,0;14.7553,-2.9596,0;14.2562,-2.0931,0;14.939,-2.2768,0;7.9706,-6.3675,0;8.8361,-6.8684,0;8.1529,-7.0507,0;7.7883,-5.6843,0;8.2892,-4.8188,0;7.606,-5.0011,0;6.7127,3.0621,0;5.8461,2.563,0;6.0298,3.2458,0;7.3955,2.8783,0;7.8946,2.0118,0;8.0783,2.6946,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;-.4901,7.3222,0;-.9888,6.4554,0;14.3372,-5.7762,0;13.4707,-6.2752,0;11.3349,-8.005,0;10.4694,-7.5041,0;3.8782,-1.033,0;4.7447,-.5339,0;11.8358,-7.1395,0;10.9703,-6.6386,0;11.3918,-.59,0;11.8909,-1.4566,0;12.2583,-.0909,0;12.7574,-.9575,0;11.0243,-1.9557,0;10.5252,-1.0891,0;-.9861,4.7233,0;-1.4848,3.8566,0;18.7524,-5.6959,0;18.2533,-4.8294,0;16.8345,-8.3769,0;15.9679,-8.876,0;12.5231,-3.0912,0;13.0222,-3.9578,0;9.8379,-5.1374,0;8.9724,-4.6365,0;13.1249,.4081,0;13.624,-.4584,0;-.618,3.3579,0;17.8858,-6.195,0;12.3367,-6.274,0;.5608,6.1408,0;7.4768,-.5368,0;10.1578,-2.4547,0;15.4688,-8.0094,0;12.1556,-4.4569,0;10.3388,-4.2719,0;2.88,.7001,0;5.6624,1.8802,0;-1.8529,5.222,0;19.1199,-4.3303,0;17.3335,-9.2435,0;13.8887,-3.4587,0;9.337,-6.0029,0;7.028,1.5127,0;4.2457,.3327,0;18.1381,-4.0302,0;17.3886,-3.5964,0;13.9915,.9072,0;14.4905,.0407,0;.1926,7.5062,0;1.0594,7.0076,0;3.0647,2.249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DuplicatesCHEMBL5191011_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191011_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191011_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191011_p7.sdf