CompChem-Database: details for selected entry

CHEMBL5189033_p0 (2531063)

FormulaC68H115N15O16
MW1398.75
InChIKeyYILIJUBAGKPPDV-PYXFQJGKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms214
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds215
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors19
OpenEye_HB_Acceptors17
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.05
logP5.2281
PSA493.07
MR373.807
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-847.3923
PM7_Total_Energy_ev-17432.02672
PM7_Electronic_Energy_ev-285531.27201
PM7_Dipole_Debye10.25926
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.389
PM7_LUMO_Energy_ev0.151
PM7_COSMO_Area_square_ang1274.95
PM7_COSMO_Volue_cubic_ang1848.14
PM7_Electron_Affinity_ev-0.151
PM7_Ionization_Energy_ev9.389
PM7_Energy_Gap_ev9.54
PM7_Global_Hardness_ev4.77
PM7_Global_Softness_ev0.20964360587002095
PM7_Chemical_Potential_ev-4.619
PM7_Electronigativity_ev4.619
PM7_Back_Donation_Energy_ev-1.1925
PM7_Electrophilicity_ev2.236390041928721
OPENEYE_Name(4~{S})-4-[[(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]-5-[[(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]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)CO)CC(C)C)CCC(=O)O)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)CO)CC(C)C)CCC(=O)O)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/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)76-46(25-26-54(86)87)62(93)78-49(31-38(6)7)64(95)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)63(94)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,92)(H,77,94)(H,78,93)(H,79,90)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/f/h72-82,86H,71H2
InChI_3D1S/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)76-46(25-26-54(86)87)62(93)78-49(31-38(6)7)64(95)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)63(94)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,92)(H,77,94)(H,78,93)(H,79,90)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
AuxInfo1/1/N:25,29,30,31,32,33,34,27,28,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,47,48,49,46,38,39,51,64,65,66,63,67,68,56,6,55,58,57,53,59,60,52,54,24,9,20,62,61,10,13,12,11,15,14,16,17,7,19,18,8,71,72,70,74,79,76,81,80,77,82,75,78,83,73,69,99,86,97,98,87,90,89,88,92,91,93,94,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(86,87)/F:25,29,30,31,32,33,34,27,28,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,47,48,49,46,38,39,51,64,65,66,63,67,68,56,6,55,58,57,53,59,60,52,54,24,9,20,62,61,10,13,12,11,15,14,16,17,7,19,18,8,71,72,70,74,79,76,81,80,77,82,75,78,83,73,69,99,86,98,97,87,90,89,88,92,91,93,94,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;s44;;s8s46;s10s47;s11s51;s12s38;s13s26;s14s42;s15s45;s16s48;s17s49;s18;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s62;s37s41s61;s8s23s24;s10;s50;s55;s7s61;s11s39;s12s52;s9s59;s16s53;s17s54;s19s56;s15s57;s13s58;s14s60;s18s62;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s51;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s98;s99;/rC:3.6297,8.2525,0;2.6297,8.2539,0;4.1336,7.3887,0;2.1284,7.3826,0;3.6323,6.5174,0;2.6272,6.51,0;2.1899,2.4664,0;.4993,2.5426,0;10.6474,-3.7387,0;14.8767,-6.3413,0;8.9132,-5.7369,0;1.1312,3.9096,0;4.0496,-3.4997,0;6.0467,-6.2339,0;3.681,-5.8653,0;12.8785,-4.6071,0;8.2778,-7.1023,0;2.8224,1.0997,0;3.1859,-1.2667,0;6.6774,-9.3326,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2887,3.096,0;2.3186,-2.4978,0;-1.6024,4.9054,0;-2.9679,4.5373,0;15.6117,-3.6101,0;16.9773,-3.9775,0;12.2479,-1.5084,0;10.8822,-1.1409,0;7.6471,-4.0035,0;6.2815,-3.636,0;5.4178,-1.4031,0;5.0533,-.0366,0;5.0546,1.2313,0;2.1285,5.6432,0;9.7809,-4.2378,0;6.1783,-8.466,0;5.4221,2.5969,0;5.6792,-7.5995,0;1.4489,-5.9969,0;.5823,-6.496,0;2.3154,-5.4978,0;-1.2343,3.54,0;15.2442,-4.9757,0;11.8804,-2.874,0;7.2797,-5.3691,0;-.2843,-6.9951,0;10.6442,-6.7387,0;-.3675,3.0413,0;14.3776,-5.4748,0;9.7787,-6.2378,0;1.6298,4.7764,0;3.1841,-2.9988,0;5.1801,-6.7329,0;3.182,-4.9987,0;12.3795,-3.7406,0;7.7787,-6.2357,0;3.689,1.5988,0;3.6869,-.4012,0;-2.1011,4.0386,0;16.1107,-4.4766,0;11.3813,-2.0075,0;6.7806,-4.5026,0;4.5524,-.9021,0;4.5555,2.0979,0;.5008,1.5426,0;14.3758,-7.2068,0;-1.1508,-7.4941,0;2.4966,4.2777,0;3.1899,2.4653,0;8.9143,-4.7369,0;.1312,3.9081,0;11.5129,-4.2397,0;13.8785,-4.6082,0;9.2778,-7.1033,0;3.685,-2.1333,0;4.681,-5.8664,0;4.0485,-4.4997,0;6.9122,-6.7348,0;2.8214,.0997,0;1.6908,3.333,0;1.3645,3.0439,0;10.6485,-2.7387,0;15.8767,-6.3424,0;8.0467,-6.236,0;1.6325,3.0443,0;4.9161,-3.0006,0;6.0477,-5.2339,0;3.1801,-6.7308,0;12.3776,-5.4726,0;7.7769,-7.9677,0;1.9569,1.6006,0;2.1859,-1.2656,0;7.6774,-9.3337,0;6.1764,-10.1981,0;11.5097,-7.2397,0;3.8791,8.6859,0;2.3797,8.6869,0;4.6336,7.3902,0;1.6284,7.3833,0;3.8842,6.0855,0;.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;2.0681,-2.9306,0;1.8859,-2.2474,0;2.5691,-2.0651,0;-1.169,4.6561,0;-2.0358,5.1548,0;-1.3531,5.3388,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-3.4013,4.7866,0;15.1784,-3.8596,0;16.0449,-3.3605,0;15.3621,-3.1768,0;16.7278,-3.5443,0;17.2268,-4.4108,0;17.4106,-3.728,0;12.4974,-1.9417,0;11.9983,-1.0751,0;12.6811,-1.2589,0;11.3155,-.8914,0;10.449,-1.3905,0;10.6327,-.7076,0;7.8967,-4.4368,0;7.3976,-3.5702,0;8.0804,-3.754,0;5.8482,-3.8856,0;6.7148,-3.3865,0;6.032,-3.2027,0;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;1.6951,5.8925,0;2.5619,5.3938,0;9.5313,-3.8045,0;10.0304,-4.6711,0;5.745,-8.7156,0;6.6116,-8.2165,0;5.6716,2.1637,0;5.1726,3.0302,0;5.2459,-7.849,0;6.1125,-7.3499,0;1.6984,-6.4302,0;1.1993,-5.5636,0;.3328,-6.0627,0;.8318,-6.9293,0;2.5649,-5.9311,0;2.0659,-5.0645,0;-.985,3.9733,0;-1.4836,3.1066,0;14.9946,-4.5424,0;15.4937,-5.409,0;12.3137,-2.6245,0;11.4471,-3.1236,0;6.8464,-5.6187,0;7.7129,-5.1196,0;-.5338,-6.5618,0;-.0347,-7.4283,0;10.3938,-7.1715,0;10.8947,-6.306,0;-.6169,2.6079,0;13.9443,-5.7243,0;10.0292,-5.8051,0;1.1964,5.0257,0;2.9336,-3.4315,0;4.7468,-6.9825,0;2.9324,-4.5655,0;12.8127,-3.4911,0;8.212,-5.9862,0;3.9385,1.1655,0;3.9373,.0315,0;-2.3504,3.6052,0;16.3603,-4.9099,0;10.948,-2.257,0;6.3473,-4.7521,0;4.3019,-1.3349,0;4.306,2.5311,0;13.8758,-7.2063,0;14.625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DuplicatesCHEMBL5189033_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189033_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189033_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189033_p0.sdf