CompChem-Database: details for selected entry

CHEMBL5197635 (2540518)

FormulaC69H87N7O10
MW1174.49
InChIKeyMLRSUOSQIQLUQT-FNWGXODNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms86
Number_Rings10
Number_Bonds182
Rotat_Bonds36
Unbranched_Chain14
Chiral_Centers11
ONatoms17
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP8.38
logP10.4171
PSA212.86
MR340.132
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-329.63062
PM7_Total_Energy_ev-13906.53037
PM7_Electronic_Energy_ev-226531.9787
PM7_Dipole_Debye8.38333
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.057
PM7_LUMO_Energy_ev-0.597
PM7_COSMO_Area_square_ang1049.18
PM7_COSMO_Volue_cubic_ang1545.92
PM7_Electron_Affinity_ev0.597
PM7_Ionization_Energy_ev9.057
PM7_Energy_Gap_ev8.46
PM7_Global_Hardness_ev4.23
PM7_Global_Softness_ev0.2364066193853428
PM7_Chemical_Potential_ev-4.827
PM7_Electronigativity_ev4.827
PM7_Back_Donation_Energy_ev-1.0575
PM7_Electrophilicity_ev2.7541287234042553
OPENEYE_Name~{O}2-[12-[[(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] ~{O}1-~{tert}-butyl (2~{S})-pyrrolidine-1,2-dicarboxylate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)C8CCCN8C(=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)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChI1/C69H87N7O10/c1-69(2,3)86-68(84)76-36-23-30-60(76)67(83)85-37-22-11-9-7-5-4-6-8-10-21-35-70-61(77)53-41-74(42-54(53)62(78)71-57-38-50(57)45-24-15-12-16-25-45)65(81)48-31-33-49(34-32-48)66(82)75-43-55(63(79)72-58-39-51(58)46-26-17-13-18-27-46)56(44-75)64(80)73-59-40-52(59)47-28-19-14-20-29-47/h12-20,24-29,31-34,50-60H,4-11,21-23,30,35-44H2,1-3H3,(H,70,77)(H,71,78)(H,72,79)(H,73,80)/f/h70-73H
InChI_3D1S/C69H87N7O10/c1-69(2,3)86-68(84)76-36-23-30-60(76)67(83)85-37-22-11-9-7-5-4-6-8-10-21-35-70-61(77)53-41-74(42-54(53)62(78)71-57-38-50(57)45-24-15-12-16-25-45)65(81)48-31-33-49(34-32-48)66(82)75-43-55(63(79)72-58-39-51(58)46-26-17-13-18-27-46)56(44-75)64(80)73-59-40-52(59)47-28-19-14-20-29-47/h12-20,24-29,31-34,50-60H,4-11,21-23,30,35-44H2,1-3H3,(H,70,77)(H,71,78)(H,72,79)(H,73,80)/t50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+/m1/s1
AuxInfo1/1/N:54,55,56,57,58,59,60,61,62,63,64,3,1,2,8,9,4,5,6,7,65,66,33,18,19,14,15,16,17,34,12,13,10,11,67,38,68,37,35,36,42,41,39,40,24,22,23,21,20,45,43,44,49,48,46,47,53,51,52,50,30,29,27,28,26,25,31,32,69,76,75,73,74,71,70,72,82,81,79,80,78,77,83,84,85,86/E:(1,2,3)(13,14)(15,16)(17,18,19,20)(24,25)(26,27,28,29)(31,32)(33,34)(39,40)(43,44)(46,47)(51,52)(55,56)(58,59)(63,64)(72,73)(79,80)/gE:(3,4)/F:m/E:m/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;s33;;;;s33;;;;;s22s35;s23s36;s24s37;s27s39;s28s40s46;s29s41;s30s42s48;s31s34;s35s43;s36s44;s37s45;;;;;s57;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s54s55s56;s25s39s40;s26s41s42;s32s38s50;s27s51;s28s52;s29s53;s30s67;d25;d26;d27;d28;d29;d30;d31;d32;s31s68;s32s69;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s73;s74;s75;s76;/rC:23.551,-4.774,0;18.7523,-11.2635,0;5.1169,-11.1716,0;23.8635,-3.8241,0;22.5733,-4.9841,0;19.7524,-11.2664,0;18.2498,-10.3989,0;4.8044,-12.1215,0;6.0946,-10.9615,0;13.5938,-7.2927,0;15.2894,-7.6606,0;13.3807,-8.2751,0;15.0762,-8.6429,0;23.1914,-3.0766,0;21.9012,-4.2366,0;20.2549,-10.3959,0;18.7524,-9.5284,0;5.4765,-12.869,0;6.7667,-11.709,0;14.5471,-6.9905,0;14.1208,-8.9552,0;22.2069,-3.2791,0;19.7575,-9.5224,0;6.461,-12.6666,0;14.9181,-5.2802,0;13.7498,-10.6654,0;18.8977,-3.665,0;18.3657,-6.4955,0;9.7701,-12.2806,0;10.3022,-9.4501,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;20.1546,-1.507,0;20.8068,-7.0222,0;8.5133,-14.4386,0;-.3065,.9518,0;16.1854,-4.0257,0;16.6818,-5.5676,0;12.4825,-11.9199,0;11.9861,-10.3781,0;21.0368,-1.9777,0;20.6325,-8.0069,0;7.6311,-13.9679,0;17.1853,-4.0258,0;17.4923,-4.9791,0;11.4826,-11.9199,0;11.1756,-10.9666,0;1.3133,.9518,0;20.187,-2.5083,0;19.8647,-7.3632,0;8.4809,-13.4373,0;1.3603,5.7939,0;.3619,4.7924,0;2.3619,4.7954,0;6.3078,-4.2497,0;5.8087,-3.3831,0;6.8068,-5.1162,0;5.3096,-2.5166,0;7.3059,-5.9828,0;4.8105,-1.65,0;7.805,-6.8493,0;4.3115,-.7834,0;8.3041,-7.7159,0;3.8124,.0831,0;8.8032,-8.5825,0;3.3133,.9497,0;1.3619,4.7939,0;15.8705,-4.9752,0;12.7974,-10.9704,0;.5008,1.5426,0;19.2085,-2.7145,0;19.3657,-6.4966,0;9.4594,-13.2311,0;9.3022,-9.449,0;14.1778,-4.608,0;14.4901,-11.3376,0;19.5655,-4.4093,0;17.8647,-7.361,0;9.1024,-11.5363,0;10.8032,-8.5846,0;1.3151,2.6838,0;-.3687,3.7913,0;2.8142,1.8162,0;1.3634,3.7939,0;23.8853,-5.1459,0;18.5023,-11.6965,0;4.7826,-10.7998,0;24.3528,-3.7212,0;22.4192,-5.4597,0;20.0017,-11.6998,0;17.7498,-10.3997,0;4.3151,-12.2244,0;6.2487,-10.4859,0;13.2241,-6.9561,0;15.7653,-7.5074,0;12.9041,-8.4262,0;15.4474,-8.978,0;23.3477,-2.6016,0;21.4124,-4.3417,0;20.7549,-10.3973,0;18.5011,-9.0961,0;5.3202,-13.344,0;7.2555,-11.604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;20.3099,-1.0317,0;19.6596,-1.4363,0;21.3068,-7.0227,0;20.7207,-6.5297,0;8.358,-14.9139,0;9.0083,-14.5093,0;-.7634,.7487,0;-.5571,1.3845,0;16.2387,-3.5286,0;15.6968,-3.9198,0;16.3467,-5.9386,0;17.0161,-5.9395,0;12.4292,-12.4171,0;12.9711,-12.0259,0;12.3212,-10.007,0;11.6518,-10.0062,0;21.3451,-1.5841,0;21.1023,-8.178,0;7.3228,-14.3616,0;17.1335,-3.5285,0;17.9494,-4.7766,0;11.5344,-12.4172,0;10.7185,-11.1691,0;1.7697,.7476,0;20.3738,-2.9721,0;19.4816,-7.6844,0;8.2941,-12.9735,0;1.8603,5.7947,0;.8603,5.7932,0;1.3596,6.2939,0;.3611,5.2924,0;.3626,4.2924,0;-.1381,4.7916,0;2.3626,4.2954,0;2.3611,5.2954,0;2.8619,4.7962,0;6.741,-4.0001,0;5.8745,-4.4992,0;5.3754,-3.6327,0;6.242,-3.1336,0;7.2401,-4.8667,0;6.3736,-5.3658,0;4.8763,-2.7661,0;5.7429,-2.267,0;7.7392,-5.7332,0;6.8726,-6.2323,0;4.3773,-1.8995,0;5.2438,-1.4005,0;8.2383,-6.5998,0;7.3717,-7.0989,0;3.8782,-1.033,0;4.7447,-.5339,0;8.7374,-7.4664,0;7.8708,-7.9654,0;3.3791,-.1664,0;4.2457,.3327,0;9.2364,-8.3329,0;8.3699,-8.832,0;2.88,.7001,0;3.7466,1.1992,0;18.8746,-2.3423,0;19.6161,-6.0639,0;9.7933,-13.6033,0;9.0518,-9.8818,0;
DuplicatesCHEMBL5197635
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197635.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197635.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197635.sdf