CompChem-Database: details for selected entry

CHEMBL5188332_p0 (2530300)

FormulaC68H115N15O16
MW1398.75
InChIKeyWAPWRTYMHJXFDM-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-867.00586
PM7_Total_Energy_ev-17431.75519
PM7_Electronic_Energy_ev-334844.62353
PM7_Dipole_Debye4.06658
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.231
PM7_LUMO_Energy_ev-0.176
PM7_COSMO_Area_square_ang1093.22
PM7_COSMO_Volue_cubic_ang1831.91
PM7_Electron_Affinity_ev0.176
PM7_Ionization_Energy_ev9.231
PM7_Energy_Gap_ev9.055
PM7_Global_Hardness_ev4.5275
PM7_Global_Softness_ev0.22087244616234125
PM7_Chemical_Potential_ev-4.7035
PM7_Electronigativity_ev4.7035
PM7_Back_Donation_Energy_ev-1.131875
PM7_Electrophilicity_ev2.4431708724461623
OPENEYE_Name(4~{S})-4-[[(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]-5-[[(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]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)CCC(=O)O)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)CO)CCC(=O)O)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/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)78-49(31-38(6)7)64(95)76-46(25-26-54(86)87)62(93)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,76,95)(H,77,94)(H,78,92)(H,79,90)(H,80,93)(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)78-49(31-38(6)7)64(95)76-46(25-26-54(86)87)62(93)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,76,95)(H,77,94)(H,78,92)(H,79,90)(H,80,93)(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;s14s54;s19s56;s17s57;s13s58;s15s60;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: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;2.2261,.5435,0;.4993,2.5426,0;6.8372,-12.9824,0;3.4667,-14.0667,0;7.0674,-10.3467,0;-.3702,4.7733,0;4.2717,-5.0077,0;6.78,-8.8684,0;6.2002,-6.819,0;6.1024,-14.2969,0;7.5148,-7.5538,0;2.8334,-1.7724,0;2.3433,-3.1963,0;10.4313,-10.5017,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.4758,-.7634,0;2.9506,-5.5122,0;-2.5998,3.1718,0;-2.9679,4.5373,0;4.4757,-16.709,0;3.1545,-17.2135,0;8.4326,-16.4347,0;9.7537,-15.9302,0;7.8269,-4.407,0;9.1481,-3.9025,0;.1093,-3.2925,0;-.3953,-1.9714,0;4.0584,.9661,0;.6272,6.5069,0;7.2455,-12.0695,0;9.5185,-10.0934,0;4.5629,-.355,0;8.6056,-9.685,0;4.4707,-8.2364,0;3.5579,-7.8281,0;4.879,-7.3236,0;-1.2343,3.54,0;3.9712,-15.3878,0;7.9281,-15.1136,0;8.3314,-5.7282,0;2.645,-7.4198,0;5.078,-10.5523,0;-.3675,3.0413,0;4.3795,-14.475,0;6.0727,-10.4495,0;.1285,5.6401,0;3.3589,-4.5994,0;7.6928,-9.2767,0;5.2874,-6.4107,0;7.0152,-14.7052,0;7.9231,-6.641,0;3.2418,-.8596,0;1.4304,-2.788,0;-2.1011,4.0386,0;3.5629,-16.3007,0;8.8409,-15.5219,0;8.7397,-4.8153,0;.5176,-2.3797,0;3.6501,.0533,0;.5008,1.5426,0;3.3639,-13.072,0;1.7322,-7.0114,0;-.7383,6.1388,0;2.3289,-.4512,0;7.6538,-11.1567,0;.1312,3.9081,0;7.4235,-13.7924,0;5.2923,-14.8833,0;5.9699,-9.4548,0;2.4461,-4.1911,0;8.1011,-8.3639,0;4.3745,-6.0024,0;7.0102,-6.2327,0;1.8387,-1.8752,0;3.0362,1.1299,0;1.3645,3.0439,0;5.8425,-13.0852,0;2.6566,-14.653,0;7.4758,-9.4338,0;-1.3702,4.7718,0;5.0818,-4.4213,0;6.6772,-7.8737,0;6.303,-7.8138,0;5.9996,-13.3022,0;6.5201,-7.6566,0;3.4198,-2.5824,0;3.1533,-2.61,0;10.5341,-11.4964,0;11.2414,-9.9153,0;4.0833,-10.6551,0;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;1.5638,1.3845,0;5.6799,-.3069,0;5.9322,-.9675,0;5.2716,-1.2198,0;3.407,-5.7164,0;2.4942,-5.308,0;2.7464,-5.9686,0;-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;4.2715,-17.1654,0;4.6799,-16.2526,0;4.9321,-16.9131,0;2.6981,-17.0093,0;3.611,-17.4177,0;2.9504,-17.6699,0;8.889,-16.6389,0;7.9762,-16.2306,0;8.2284,-16.8912,0;9.9579,-15.4738,0;9.5496,-16.3866,0;10.2102,-16.1344,0;7.6227,-4.8634,0;8.0311,-3.9506,0;7.3705,-4.2028,0;9.6045,-4.1066,0;8.6916,-3.6983,0;9.3522,-3.4461,0;.5657,-3.4967,0;-.3472,-3.0884,0;-.0949,-3.749,0;-.5994,-2.4278,0;-.1911,-1.515,0;-.8517,-1.7672,0;4.5148,.762,0;3.602,1.1703,0;4.2626,1.4225,0;1.0606,6.2576,0;.1938,6.7562,0;6.7891,-11.8654,0;7.7019,-12.2737,0;9.3143,-10.5498,0;9.7226,-9.6369,0;4.7671,.1014,0;4.3588,-.8115,0;8.4015,-10.1414,0;8.8098,-9.2286,0;4.9271,-8.4406,0;4.2666,-8.6928,0;3.762,-7.3717,0;3.3537,-8.2845,0;5.3355,-7.5277,0;4.4226,-7.1194,0;-.985,3.9733,0;-1.4836,3.1066,0;3.5148,-15.1837,0;4.4276,-15.592,0;7.7239,-15.57,0;8.1322,-14.6572,0;7.875,-5.524,0;8.7878,-5.9323,0;2.8492,-6.9633,0;2.4409,-7.8762,0;5.1294,-11.0496,0;5.0266,-10.0549,0;-.6169,2.6079,0;4.5837,-14.0186,0;6.1241,-10.9468,0;.5619,5.3908,0;3.5631,-4.143,0;7.4886,-9.7331,0;5.4915,-5.9543,0;6.8111,-15.1617,0;8.3795,-6.8452,0;3.6982,-1.0637,0;1.2263,-3.2444,0;-1.8518,4.472,0;3.1064,-16.0965,0;9.0451,-15.0655,0;9.1961,-5.0195,0;.7217,-1.9233,0;3.1937,.2574,0;3.7689,-1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DuplicatesCHEMBL5188332_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188332_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188332_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188332_p0.sdf