CompChem-Database: details for selected entry

CHEMBL5191011_p0 (2533280)

FormulaC71H121N15O15
MW1424.83
InChIKeyFTLLZBQTLKZJMP-SAHTUZPCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms222
Number_Heavy_Atoms101
Number_Rings2
Number_Bonds223
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms30
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP3.01
logP7.2819
PSA472.84
MR387.066
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-843.41699
PM7_Total_Energy_ev-17586.64534
PM7_Electronic_Energy_ev-337843.40084
PM7_Dipole_Debye10.55732
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.224
PM7_LUMO_Energy_ev0.228
PM7_COSMO_Area_square_ang1120.99
PM7_COSMO_Volue_cubic_ang1884.28
PM7_Electron_Affinity_ev-0.228
PM7_Ionization_Energy_ev9.224
PM7_Energy_Gap_ev9.452
PM7_Global_Hardness_ev4.726
PM7_Global_Softness_ev0.21159542953872196
PM7_Chemical_Potential_ev-4.498
PM7_Electronigativity_ev4.498
PM7_Back_Donation_Energy_ev-1.1815
PM7_Electrophilicity_ev2.1404997884045707
OPENEYE_Name(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-amino-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-pentanoic acid
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)CCCCN)C)C(C)C)C(C)CC)CC(C)C)N
Canonical_SMILESNCCCC[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)N)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)/f/h75-85,88H,74H2
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)/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:25,29,30,31,32,33,34,35,36,27,28,37,38,39,26,43,1,2,3,45,46,21,4,5,47,22,44,42,53,23,49,50,51,52,48,40,41,66,67,68,69,65,70,71,58,6,57,59,56,55,60,61,62,54,24,9,20,64,63,10,13,12,11,14,15,16,17,7,19,18,8,74,75,73,77,82,79,83,81,80,84,85,78,86,76,72,89,101,100,90,93,92,91,94,95,96,97,87,99,98,88/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(23,24)/rA:222cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s101;/rC:2.1284,9.1163,0;2.6322,8.2525,0;1.1284,9.1177,0;2.131,7.3812,0;.6271,8.2464,0;1.1259,7.3737,0;2.1899,2.4664,0;.4993,2.5426,0;-7.2818,-4.7197,0;-9.6525,-9.0832,0;-4.7809,-3.8563,0;-.3702,4.7733,0;2.3186,-2.4978,0;.451,-3.9958,0;-8.7838,-6.5841,0;-3.548,-2.9916,0;-2.0499,-4.8592,0;2.8224,1.0997,0;3.1859,-1.2667,0;-6.7772,-.3901,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2887,3.096,0;4.0496,-3.4997,0;-2.5998,3.1718,0;-2.9679,4.5373,0;-11.6525,-9.081,0;-12.6514,-8.08,0;-10.7817,-4.582,0;-11.7828,-5.5809,0;-4.5511,-5.9905,0;-3.5522,-6.9916,0;-1.0531,-7.8603,0;-.0521,-6.8613,0;5.4178,-1.4031,0;5.0533,-.0366,0;5.0546,1.2313,0;.6272,6.5069,0;-6.2818,-4.7207,0;-6.2782,-1.2566,0;5.4221,2.5969,0;-5.7791,-2.1232,0;1.4489,-5.9969,0;1.4478,-6.9969,0;1.4499,-4.9969,0;-1.2343,3.54,0;-10.6514,-8.0821,0;-9.7828,-5.583,0;-3.5501,-4.9916,0;-1.051,-5.8603,0;1.4467,-7.9969,0;-.3675,3.0413,0;-9.6515,-8.0832,0;-5.28,-2.9897,0;.1285,5.6401,0;3.1841,-2.9988,0;1.451,-3.9969,0;-8.7828,-5.5841,0;-3.549,-3.9916,0;-1.0499,-4.8603,0;3.689,1.5988,0;3.6869,-.4012,0;-2.1011,4.0386,0;-11.6514,-8.081,0;-10.7828,-5.582,0;-3.5511,-5.9916,0;-1.0521,-6.8603,0;4.5524,-.9021,0;4.5555,2.0979,0;.5008,1.5426,0;-8.787,-9.5841,0;1.4457,-8.9969,0;-.7383,6.1388,0;3.1899,2.4653,0;-5.2818,-4.7218,0;.1312,3.9081,0;-7.7828,-5.5852,0;-9.6504,-7.0832,0;-4.4134,-2.4907,0;3.685,-2.1333,0;1.452,-2.9969,0;-.0499,-4.8613,0;-2.549,-3.9926,0;2.8214,.0997,0;1.6908,3.333,0;1.3645,3.0439,0;-7.7809,-3.8531,0;-10.5191,-9.5822,0;-3.7809,-3.8574,0;-1.3702,4.7718,0;2.3197,-1.4978,0;-.0481,-3.1293,0;-7.9183,-7.085,0;-2.6814,-2.4925,0;-2.5509,-5.7247,0;1.9569,1.6006,0;2.1859,-1.2656,0;-7.7772,-.389,0;-6.2763,.4754,0;2.3777,9.5497,0;3.1322,8.2539,0;.8783,9.5506,0;2.3829,6.9493,0;.1271,8.2471,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.5382,2.6627,0;6.0391,3.5293,0;6.7219,3.3456,0;4.3,-3.0669,0;3.7991,-3.9324,0;4.4823,-3.7501,0;-3.0332,3.4212,0;-2.1664,2.9225,0;-2.8491,2.7384,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-3.4013,4.7866,0;-11.1525,-9.0816,0;-12.1525,-9.0805,0;-11.653,-9.581,0;-12.652,-8.58,0;-12.6509,-7.58,0;-13.1514,-8.0794,0;-10.2817,-4.5825,0;-11.2817,-4.5814,0;-10.7812,-4.082,0;-11.7833,-6.0809,0;-11.7822,-5.0809,0;-12.2828,-5.5804,0;-4.5506,-5.4905,0;-4.5517,-6.4905,0;-5.0511,-5.99,0;-3.0522,-6.9921,0;-4.0522,-6.9911,0;-3.5527,-7.4916,0;-.5531,-7.8608,0;-1.0537,-8.3603,0;-1.5531,-7.8597,0;-.0515,-6.3613,0;-.0526,-7.3613,0;.4479,-6.8619,0;5.6683,-.9703,0;5.1674,-1.8358,0;5.8506,-1.6535,0;5.486,-.2871,0;4.6205,.2138,0;5.3037,.3961,0;5.4879,1.4809,0;4.6213,.9818,0;5.3042,.798,0;1.0606,6.2576,0;.1938,6.7562,0;-6.2813,-4.2207,0;-6.2824,-5.2207,0;-6.7114,-1.5062,0;-5.8449,-1.0071,0;5.6716,2.1637,0;5.1726,3.0302,0;-6.2124,-2.3727,0;-5.3458,-1.8736,0;1.9489,-5.9974,0;.9489,-5.9964,0;1.9478,-6.9974,0;.9478,-6.9964,0;1.9499,-4.9974,0;.9499,-4.9964,0;-.985,3.9733,0;-1.4836,3.1066,0;-10.6509,-7.5821,0;-10.652,-8.5821,0;-9.7822,-5.083,0;-9.7833,-6.083,0;-3.0501,-4.9921,0;-4.0501,-4.9911,0;-.551,-5.8608,0;-1.551,-5.8597,0;1.9467,-7.9974,0;.9467,-7.9964,0;-.6169,2.6079,0;-9.1515,-8.0837,0;-5.7133,-3.2393,0;.5619,5.3908,0;2.9336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DuplicatesCHEMBL5191011_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191011_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191011_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191011_p0.sdf