CompChem-Database: details for selected entry

CHEMBL5189033_p7 (2531064)

FormulaC68H116N15O16
MW1399.76
InChIKeyYILIJUBAGKPPDV-ULVBFBCZNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms216
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds217
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.76
logP2.3939
PSA496.31
MR376.322
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-704.02483
PM7_Total_Energy_ev-17438.82593
PM7_Electronic_Energy_ev-285091.90249
PM7_Dipole_Debye66.70794
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.255
PM7_LUMO_Energy_ev-3.474
PM7_COSMO_Area_square_ang1255.42
PM7_COSMO_Volue_cubic_ang1829.5
PM7_Electron_Affinity_ev3.474
PM7_Ionization_Energy_ev10.255
PM7_Energy_Gap_ev6.781
PM7_Global_Hardness_ev3.3905
PM7_Global_Softness_ev0.2949417490045716
PM7_Chemical_Potential_ev-6.8645
PM7_Electronigativity_ev6.8645
PM7_Back_Donation_Energy_ev-0.847625
PM7_Electrophilicity_ev6.949028203804748
OPENEYE_Name(4~{S})-4-[[(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]-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-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)CCC(=O)[O-])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)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)[NH3+])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)/p+1/fC68H116N15O16/h69-70,72-82H,71H2/q+1
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)/p+2/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:m/E:m/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s99;s71;s72;/rC:-6.4425,5.5372,0;-5.5787,6.041,0;-6.4439,4.5372,0;-4.7074,5.5398,0;-5.5726,4.0359,0;-4.6999,4.5347,0;2.1899,2.4664,0;.4993,2.5426,0;8.1652,12.9863,0;5.7964,10.3549,0;10.6643,12.1177,0;-2.0996,3.0386,0;7.6566,4.9247,0;10.3924,8.3859,0;9.8896,5.7883,0;6.6651,12.854,0;11.0278,9.7512,0;4.5563,2.8299,0;6.7893,3.6936,0;12.4879,6.0176,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8272,5.5627,0;5.9256,5.9265,0;-.237,5.2735,0;1.1285,5.6416,0;3.7985,12.357,0;2.7975,11.3581,0;5.6683,15.855,0;6.6693,16.854,0;14.1252,9.114,0;14.4898,7.7476,0;6.6529,1.4617,0;5.2865,1.0971,0;1.9598,4.3327,0;-3.8331,4.036,0;9.1652,12.9853,0;11.6224,6.5186,0;3.3263,4.6973,0;10.7569,7.0195,0;8.3868,3.1919,0;9.2523,2.6909,0;8.8878,4.0574,0;.1312,3.9081,0;4.7975,11.3559,0;6.6672,14.854,0;12.7588,8.7494,0;10.1178,2.19,0;9.6625,10.3867,0;-.3675,3.0413,0;5.7975,11.3549,0;10.1634,11.2522,0;-2.9664,3.5373,0;6.7911,5.4256,0;9.8915,7.5204,0;9.3887,4.9229,0;6.6661,13.854,0;11.8933,9.2503,0;3.6908,3.3308,0;6.2884,2.8281,0;.6298,4.7749,0;3.7975,11.357,0;6.6683,15.854,0;13.6243,8.2485,0;5.7875,1.9626,0;2.8253,3.8318,0;.5008,1.5426,0;6.6619,9.854,0;10.9833,1.6891,0;-3.465,2.6705,0;3.1899,2.4653,0;10.1652,12.9842,0;-1.2343,3.54,0;7.6661,13.8529,0;5.7985,12.3549,0;11.0289,10.7512,0;6.2902,4.5601,0;9.3905,6.6549,0;8.5232,5.4238,0;11.3924,8.3848,0;5.4229,3.329,0;1.6908,3.333,0;1.3645,3.0439,0;7.6643,12.1208,0;4.9298,9.8558,0;11.6643,12.1166,0;-2.098,2.0386,0;7.6556,3.9247,0;9.8933,9.2524,0;10.8896,5.7873,0;7.5306,12.353,0;10.1612,9.2522,0;4.5553,1.8299,0;7.7893,3.6925,0;12.4869,5.0176,0;13.3545,6.5167,0;9.1615,9.5212,0;-6.8759,5.7865,0;-5.5802,6.541,0;-6.8769,4.2871,0;-4.2755,5.7917,0;-5.5733,3.5359,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.3944,5.8132,0;4.0776,5.9955,0;4.2599,5.3123,0;5.6752,5.4938,0;5.4929,6.177,0;6.1761,6.3593,0;-.4863,4.8401,0;.0124,5.7069,0;-.6703,5.5229,0;.6951,5.891,0;1.3778,6.075,0;1.5619,5.3923,0;3.2985,12.3575,0;4.2985,12.3565,0;3.7991,12.857,0;2.7969,10.8581,0;2.798,11.8581,0;2.2975,11.3586,0;5.6677,15.355,0;5.6688,16.355,0;5.1683,15.8556,0;7.1693,16.8534,0;6.1693,16.8545,0;6.6699,17.354,0;14.5579,8.8635,0;13.6925,9.3644,0;14.3757,9.5467,0;14.2393,7.3148,0;14.7402,8.1803,0;14.9225,7.4971,0;6.4025,1.0289,0;6.9034,1.8944,0;7.0857,1.2112,0;5.7193,.8466,0;4.8538,1.3476,0;5.0361,.6643,0;2.2103,4.7654,0;1.7094,3.8999,0;1.5271,4.5831,0;-3.5838,4.4694,0;-4.0825,3.6026,0;9.1647,12.4853,0;9.1657,13.4853,0;11.372,6.0858,0;11.8729,6.9513,0;2.8935,4.9477,0;3.759,4.4468,0;10.5065,6.5867,0;11.0074,7.4522,0;7.9541,3.4423,0;8.1364,2.7591,0;9.0019,2.2582,0;9.5028,3.1237,0;9.3205,3.8069,0;8.455,4.3078,0;-.3022,4.1574,0;.5646,3.6587,0;4.7969,10.8559,0;4.798,11.8559,0;6.1672,14.8545,0;7.1672,14.8534,0;12.5083,8.3166,0;13.0092,9.1821,0;9.8674,1.7573,0;10.3683,2.6228,0;9.2297,10.6371,0;10.0952,10.1362,0;-.6169,2.6079,0;6.2975,11.3544,0;9.7306,11.5026,0;-2.717,3.9707,0;7.0416,5.8584,0;9.4587,7.7709,0;9.8214,4.6724,0;6.1661,13.8545,0;12.1438,9.6831,0;3.9413,3.7636,0;6.7211,2.5776,0;1.0632,4.5255,0;3.7969,10.857,0;7.1683,15.8534,0;13.3738,7.8157,0;5.3547,2.213,0;2.5749,3.399,0;7.0952,10.1035,0;6.6614,9.354,0;10.7329,1.2564,0;11.2338,2.1218,0;-3.0316,2.4212,0;-3.8984,2.9199,0;3.4395,2.0321,0;10.4157,13.417,0;-1.2351,4.0399,0;7.9166,14.2856,0;5.3658,12.6053,0;11.4621,11.0008,0;5.7902,4.5607,0;8.8905,6.6554,0;8.5237,5.9238,0;11.6419,7.9515,0;5.4234,3.829,0;8.6615,9.5217,0;11.4161,1.4386,0;-3.7144,2.2371,0;
DuplicatesCHEMBL5189033_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189033_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189033_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189033_p7.sdf