CompChem-Database: details for selected entry

CHEMBL5185479 (2527267)

FormulaC71H85N7O10
MW1196.49
InChIKeyXEAIWRMIAAXOOB-YAOCGCFCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms88
Number_Rings10
Number_Bonds182
Rotat_Bonds37
Unbranched_Chain14
Chiral_Centers10
ONatoms17
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP9.41
logP11.8135
PSA221.65
MR345.414
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-303.83351
PM7_Total_Energy_ev-14125.07225
PM7_Electronic_Energy_ev-218980.76011
PM7_Dipole_Debye7.63695
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.215
PM7_LUMO_Energy_ev-0.787
PM7_COSMO_Area_square_ang1117.37
PM7_COSMO_Volue_cubic_ang1556.88
PM7_Electron_Affinity_ev0.787
PM7_Ionization_Energy_ev9.215
PM7_Energy_Gap_ev8.428
PM7_Global_Hardness_ev4.214
PM7_Global_Softness_ev0.23730422401518747
PM7_Chemical_Potential_ev-5.001
PM7_Electronigativity_ev5.001
PM7_Back_Donation_Energy_ev-1.0535
PM7_Electrophilicity_ev2.9674894399620313
OPENEYE_Name12-[[(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 4-(~{tert}-butoxycarbonylamino)benzoate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)c8ccc(cc8)NC(=O)OC(C)(C)C)C(=O)NC9CC9c1ccccc1
Canonical_SMILESO=C([C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)NCCCCCCCCCCCCOC(=O)c1ccc(cc1)NC(=O)OC(C)(C)C
InChI1/C71H85N7O10/c1-71(2,3)88-70(86)73-52-35-33-51(34-36-52)69(85)87-38-22-11-9-7-5-4-6-8-10-21-37-72-63(79)56-42-77(43-57(56)64(80)74-60-39-53(60)46-23-15-12-16-24-46)67(83)49-29-31-50(32-30-49)68(84)78-44-58(65(81)75-61-40-54(61)47-25-17-13-18-26-47)59(45-78)66(82)76-62-41-55(62)48-27-19-14-20-28-48/h12-20,23-36,53-62H,4-11,21-22,37-45H2,1-3H3,(H,72,79)(H,73,86)(H,74,80)(H,75,81)(H,76,82)/f/h72-76H
InChI_3D1S/C71H85N7O10/c1-71(2,3)88-70(86)73-52-35-33-51(34-36-52)69(85)87-38-22-11-9-7-5-4-6-8-10-21-37-72-63(79)56-42-77(43-57(56)64(80)74-60-39-53(60)46-23-15-12-16-24-46)67(83)49-29-31-50(32-30-49)68(84)78-44-58(65(81)75-61-40-54(61)47-25-17-13-18-26-47)59(45-78)66(82)76-62-41-55(62)48-27-19-14-20-28-48/h12-20,23-36,53-62H,4-11,21-22,37-45H2,1-3H3,(H,72,79)(H,73,86)(H,74,80)(H,75,81)(H,76,82)/t53-,54-,55-,56-,57-,58-,59-,60+,61+,62+/m1/s1
AuxInfo1/1/N:56,57,58,59,60,61,62,63,64,65,66,3,1,2,8,9,4,5,6,7,67,68,20,21,16,17,18,19,12,13,10,11,14,15,22,23,69,70,41,39,40,45,44,42,43,29,27,28,25,24,26,30,48,46,47,52,51,49,50,55,53,54,37,36,34,35,32,31,33,38,71,78,74,77,75,76,73,72,85,84,82,83,80,79,81,86,87,88/E:(1,2,3)(13,14)(15,16)(17,18,19,20)(23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)(40,41)(44,45)(47,48)(54,55)(58,59)(61,62)(65,66)(75,76)(81,82)/gE:(4,5)/F:m/E:m/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;;;s4;d5;s6;d7;s8;d9;d14;s15;s10d11;s12d13;s14d15;d16s17;d18s19;d20s21;s22d23;s24;s25;s26;;;;;;;;;;;;;s27s39;s28s40;s29s41;s34s42;s35s43s49;s36s44;s37s45s51;s39s46;s40s47;s41s48;;;;;s59;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s56s57s58;s31s42s43;s32s44s45;s30s38;s34s53;s35s54;s36s55;s37s69;d31;d32;d33;d34;d35;d36;d37;d38;s33s70;s38s71;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s74;s75;s76;s77;s78;/rC:2.6632,-5.83,0;7.3697,.7266,0;-2.1388,13.6697,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;-2.9491,14.2558,0;-2.2354,12.6744,0;-1.0162,4.4153,0;-1.8814,2.9114,0;-1.8875,4.9166,0;-2.7527,3.4127,0;13.6234,8.9591,0;13.2548,10.6544,0;.9372,-6.008,0;1.646,-4.4243,0;7.0043,-.9696,0;5.7181,.1948,0;-3.8653,13.8424,0;-3.1517,12.2609,0;14.6056,9.1726,0;14.237,10.868,0;-1.0176,3.4153,0;-2.7602,4.4178,0;12.9529,9.701,0;.8282,-5.0087,0;6.0205,-.7638,0;-3.9712,12.8428,0;14.9174,10.1282,0;.4993,2.5426,0;-4.2771,5.2905,0;11.9758,9.4886,0;.1814,-1.7406,0;2.7127,-.3666,0;-4.608,9.5727,0;-2.0726,8.2065,0;16.1992,11.2932,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;-6.2827,11.4253,0;-.3065,.9518,0;1.3133,.9518,0;-5.0877,6.8788,0;-3.4679,6.8838,0;-.7691,-4.2938,0;4.846,-2.0611,0;-5.5663,12.123,0;;1.0015,0,0;-4.7841,7.8316,0;-3.7826,7.8346,0;-.5245,-3.3223,0;3.998,-1.5276,0;-5.3187,11.1522,0;17.7855,13.4106,0;16.5284,12.7627,0;18.4334,12.1536,0;4.463,8.7413,0;5.4402,8.9538,0;3.4858,8.5288,0;6.4173,9.1662,0;2.5087,8.3163,0;7.3945,9.3787,0;1.5315,8.1039,0;8.3717,9.5912,0;.5543,7.8914,0;9.3488,9.8036,0;-.4228,7.6789,0;10.326,10.0161,0;17.4809,12.4581,0;.5008,1.5426,0;-4.2786,6.2905,0;15.8946,10.3407,0;-.6281,-2.3277,0;3.0202,-1.3182,0;-5.4194,10.1573,0;-1.4,7.4664,0;1.3645,3.0439,0;-5.1423,4.7892,0;11.6712,8.5361,0;1.0946,-2.1481,0;3.383,.3755,0;-3.6961,9.983,0;-1.768,9.1589,0;15.5266,12.0332,0;11.3032,10.2286,0;17.1763,11.5056,0;3.1196,-6.0343,0;7.7053,1.0973,0;-1.683,13.8754,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;-2.8986,14.7533,0;-1.829,12.3831,0;-.5832,4.6653,0;-1.8799,2.4114,0;-1.8868,5.4166,0;-3.1846,3.1608,0;13.4704,8.483,0;12.9179,11.024,0;.533,-6.3023,0;1.5962,-3.9268,0;7.1589,-1.4451,0;5.2296,.3015,0;-4.2704,14.1354,0;-3.2,11.7633,0;14.9408,8.8016,0;14.3879,11.3447,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;-6.6884,11.7176,0;-6.5003,10.9751,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.5452,7.0805,0;-5.337,6.4454,0;-3.2161,6.4518,0;-3.0121,7.0893,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;-5.8479,12.5362,0;-.4893,-.1031,0;.9488,-.4972,0;-5.2737,7.9332,0;-3.8368,8.3317,0;-.0257,-3.3579,0;4.1864,-1.0645,0;-4.8201,11.1894,0;18.2617,13.2583,0;17.3092,13.5629,0;17.9378,13.8869,0;16.6807,13.2389,0;16.3761,12.2865,0;16.0522,12.915,0;18.2811,11.6773,0;18.5857,12.6298,0;18.9096,12.0013,0;4.3568,9.2299,0;4.5692,8.2527,0;5.5464,8.4652,0;5.3339,9.4423,0;3.3796,9.0174,0;3.5921,8.0402,0;6.5236,8.6776,0;6.3111,9.6548,0;2.4024,8.8049,0;2.6149,7.8277,0;7.5007,8.8901,0;7.2883,9.8673,0;1.4253,8.5924,0;1.6377,7.6153,0;8.4779,9.1026,0;8.2654,10.0798,0;.4481,8.38,0;.6606,7.4028,0;9.4551,9.3151,0;9.2426,10.2922,0;-.5291,8.1675,0;-.3166,7.1903,0;10.4322,9.5275,0;10.2198,10.5047,0;16.2309,9.9707,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-5.8753,9.9521,0;-1.5523,6.9902,0;
DuplicatesCHEMBL5185479
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185479.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185479.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185479.sdf