CompChem-Database: details for selected entry

CHEMBL5185917 (2527737)

FormulaC69H81N7O10
MW1168.44
InChIKeyLLUGGRUCAIEBDR-GYXPNHBMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms86
Number_Rings10
Number_Bonds176
Rotat_Bonds38
Unbranched_Chain14
Chiral_Centers10
ONatoms17
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP7.98
logP10.397
PSA221.65
MR333.843
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-286.01668
PM7_Total_Energy_ev-13824.4334
PM7_Electronic_Energy_ev-222864.43461
PM7_Dipole_Debye5.584
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.313
PM7_LUMO_Energy_ev-0.615
PM7_COSMO_Area_square_ang965.53
PM7_COSMO_Volue_cubic_ang1533.43
PM7_Electron_Affinity_ev0.615
PM7_Ionization_Energy_ev9.313
PM7_Energy_Gap_ev8.698
PM7_Global_Hardness_ev4.349
PM7_Global_Softness_ev0.22993791676247413
PM7_Chemical_Potential_ev-4.964
PM7_Electronigativity_ev4.964
PM7_Back_Donation_Energy_ev-1.08725
PM7_Electrophilicity_ev2.8329841342837434
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 2-(benzyloxycarbonylamino)acetate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)CNC(=O)OCc8ccccc8)C(=O)NC9CC9c1ccccc1
Canonical_SMILESO=C(CNC(=O)OCc1ccccc1)OCCCCCCCCCCCCNC(=O)[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
InChI1/C69H81N7O10/c77-62(40-71-69(84)86-45-46-23-13-9-14-24-46)85-36-22-8-6-4-2-1-3-5-7-21-35-70-63(78)55-41-75(42-56(55)64(79)72-59-37-52(59)47-25-15-10-16-26-47)67(82)50-31-33-51(34-32-50)68(83)76-43-57(65(80)73-60-38-53(60)48-27-17-11-18-28-48)58(44-76)66(81)74-61-39-54(61)49-29-19-12-20-30-49/h9-20,23-34,52-61H,1-8,21-22,35-45H2,(H,70,78)(H,71,84)(H,72,79)(H,73,80)(H,74,81)/f/h70-74H
InChI_3D1S/C69H81N7O10/c77-62(40-71-69(84)86-45-46-23-13-9-14-24-46)85-36-22-8-6-4-2-1-3-5-7-21-35-70-63(78)55-41-75(42-56(55)64(79)72-59-37-52(59)47-25-15-10-16-26-47)67(82)50-31-33-51(34-32-50)68(83)76-43-57(65(80)73-60-38-53(60)48-27-17-11-18-28-48)58(44-76)66(81)74-61-39-54(61)49-29-19-12-20-30-49/h9-20,23-34,52-61H,1-8,21-22,35-45H2,(H,70,78)(H,71,84)(H,72,79)(H,73,80)(H,74,81)/t52-,53-,54-,55-,56-,57-,58-,59+,60+,61+/m1/s1
AuxInfo1/1/N:58,59,60,61,62,63,64,65,4,3,1,2,11,12,9,10,5,6,7,8,66,67,23,24,21,22,17,18,19,20,15,16,13,14,68,69,41,39,40,57,45,44,42,43,56,30,29,27,28,26,25,48,46,47,52,51,49,50,55,53,54,37,36,35,33,34,32,31,38,75,76,74,72,73,71,70,83,82,81,79,80,78,77,84,85,86/E:(11,12)(13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28,29,30)(31,32)(33,34)(38,39)(43,44)(48,49)(53,54)(57,58)(60,61)(65,66)(73,74)(80,81)/gE:(4,5)/F:m/E:m/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;;d13;s14;s5;d6;s7;d8;s9;d10;s11;d12;s13d14;s15d16;d17s18;d19s20;d21s22;d23s24;s25;s26;;;;;;;;;;;;;;s27s39;s28s40;s29s41;s33s42;s34s43s49;s35s44;s36s45s51;s39s46;s40s47;s41s48;s30;s37;;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s31s42s43;s32s44s45;s33s53;s34s54;s35s55;s36s68;s38s57;d31;d32;d33;d34;d35;d36;d37;d38;s37s69;s38s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;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;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s72;s73;s74;s75;s76;/rC:2.6632,-5.83,0;7.3697,.7266,0;3.1033,13.6777,0;-16.5648,9.7511,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;3.9118,14.2663,0;3.203,12.6827,0;-15.5875,9.5388,0;-16.875,10.7018,0;2.009,4.4199,0;2.8788,2.9187,0;2.8788,4.9239,0;3.7486,3.4226,0;.9372,-6.008,0;1.646,-4.4243,0;7.0043,-.9696,0;5.7181,.1948,0;4.8293,13.8556,0;4.1205,12.272,0;-14.9137,10.2847,0;-16.2012,11.4477,0;2.0135,3.4199,0;3.753,4.4278,0;.8282,-5.0087,0;6.0205,-.7638,0;4.9383,12.8564,0;-15.2171,11.243,0;.4993,2.5426,0;5.2672,5.3051,0;.1814,-1.7406,0;2.7127,-.3666,0;5.5851,9.5883,0;3.0538,8.2143,0;-10.2727,12.8407,0;-12.8987,12.5176,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;7.2541,11.446,0;-.3065,.9518,0;1.3133,.9518,0;6.073,6.8959,0;4.4532,6.8959,0;-.7691,-4.2938,0;4.846,-2.0611,0;6.5356,12.1415,0;;1.0015,0,0;5.7665,7.8477,0;4.765,7.8477,0;-.5245,-3.3223,0;3.998,-1.5276,0;6.2909,11.17,0;-14.5468,11.985,0;-11.2505,13.0502,0;-3.1206,10.4228,0;-4.0984,10.6322,0;-2.1427,10.2133,0;-5.0762,10.8417,0;-1.1649,10.0038,0;-6.054,11.0512,0;-.1871,9.7943,0;-7.0318,11.2607,0;.7907,9.5848,0;-8.0096,11.4702,0;1.7685,9.3753,0;-8.9874,11.6797,0;.5008,1.5426,0;5.2657,6.3051,0;-.6281,-2.3277,0;3.0202,-1.3182,0;6.3946,10.1753,0;2.7463,9.1658,0;-12.2283,13.2597,0;-.3675,3.0413,0;6.134,4.8064,0;1.0946,-2.1481,0;3.383,.3755,0;4.6719,9.9958,0;2.3835,7.4722,0;-9.6024,13.5828,0;-12.5912,11.5661,0;-9.9652,11.8891,0;-13.8765,12.7271,0;3.1196,-6.0343,0;7.7053,1.0973,0;2.6469,13.882,0;-16.8999,9.3801,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;3.8598,14.7636,0;2.7975,12.3902,0;-15.4345,9.0628,0;-17.3641,10.8058,0;1.5753,4.6686,0;2.8789,2.4187,0;2.8766,5.4239,0;4.1813,3.172,0;.533,-6.3023,0;1.5962,-3.9268,0;7.1589,-1.4451,0;5.2296,.3015,0;5.2335,14.1499,0;4.1703,11.7745,0;-14.4251,10.1785,0;-16.3564,11.923,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;7.6588,11.7395,0;7.473,10.9965,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.5299,7.099,0;6.3236,6.4632,0;4.2027,6.4631,0;3.9968,7.1001,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;6.8158,12.5556,0;-.4893,-.1031,0;.9488,-.4972,0;6.2557,7.9508,0;4.8176,8.3449,0;-.0257,-3.3579,0;4.1864,-1.0645,0;5.7922,11.2056,0;-14.1758,11.6499,0;-14.9178,12.3202,0;-11.1458,13.5391,0;-11.3553,12.5613,0;-3.2253,9.9338,0;-3.0158,10.9117,0;-3.9936,11.1211,0;-4.2031,10.1433,0;-2.2475,9.7244,0;-2.038,10.7022,0;-4.9714,11.3306,0;-5.1809,10.3528,0;-1.2697,9.5149,0;-1.0602,10.4927,0;-5.9492,11.5401,0;-6.1587,10.5623,0;-.2919,9.3054,0;-.0824,10.2832,0;-6.9271,11.7496,0;-7.1365,10.7718,0;.6859,9.0959,0;.8954,10.0737,0;-7.9049,11.9591,0;-8.1144,10.9813,0;1.6638,8.8864,0;1.8732,9.8642,0;-8.8827,12.1686,0;-9.0922,11.1908,0;-1.0847,-2.1239,0;2.685,-1.6892,0;6.8512,9.9716,0;3.0815,9.5369,0;-12.3821,13.7354,0;
DuplicatesCHEMBL5185917
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185917.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185917.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185917.sdf