CompChem-Database: details for selected entry

CHEMBL5185241 (2527002)

FormulaC66H85N7O9
MW1120.44
InChIKeyBEIZTBQXXSYKEO-LGTGIVGTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds175
Rotat_Bonds37
Unbranched_Chain17
Chiral_Centers10
ONatoms16
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP7.78
logP10.4687
PSA204.58
MR323.615
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-290.93021
PM7_Total_Energy_ev-13215.39875
PM7_Electronic_Energy_ev-208384.47603
PM7_Dipole_Debye11.68975
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.016
PM7_LUMO_Energy_ev-0.368
PM7_COSMO_Area_square_ang1013.36
PM7_COSMO_Volue_cubic_ang1477.38
PM7_Electron_Affinity_ev0.368
PM7_Ionization_Energy_ev9.016
PM7_Energy_Gap_ev8.648
PM7_Global_Hardness_ev4.324
PM7_Global_Softness_ev0.23126734505087881
PM7_Chemical_Potential_ev-4.692
PM7_Electronigativity_ev4.692
PM7_Back_Donation_Energy_ev-1.081
PM7_Electrophilicity_ev2.545659574468085
OPENEYE_Name~{tert}-butyl ~{N}-[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]dodecoxy]ethyl]carbamate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOCCNC(=O)OC(C)(C)C)C(=O)NC8CC8c9ccccc9
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)NCCCCCCCCCCCCOCCNC(=O)OC(C)(C)C
InChI1/C66H85N7O9/c1-66(2,3)82-65(80)68-34-36-81-35-22-11-9-7-5-4-6-8-10-21-33-67-59(74)52-40-72(41-53(52)60(75)69-56-37-49(56)44-23-15-12-16-24-44)63(78)47-29-31-48(32-30-47)64(79)73-42-54(61(76)70-57-38-50(57)45-25-17-13-18-26-45)55(43-73)62(77)71-58-39-51(58)46-27-19-14-20-28-46/h12-20,23-32,49-58H,4-11,21-22,33-43H2,1-3H3,(H,67,74)(H,68,80)(H,69,75)(H,70,76)(H,71,77)/f/h67-71H
InChI_3D1S/C66H85N7O9/c1-66(2,3)82-65(80)68-34-36-81-35-22-11-9-7-5-4-6-8-10-21-33-67-59(74)52-40-72(41-53(52)60(75)69-56-37-49(56)44-23-15-12-16-24-44)63(78)47-29-31-48(32-30-47)64(79)73-42-54(61(76)70-57-38-50(57)45-25-17-13-18-26-45)55(43-73)62(77)71-58-39-51(58)46-27-19-14-20-28-46/h12-20,23-32,49-58H,4-11,21-22,33-43H2,1-3H3,(H,67,74)(H,68,80)(H,69,75)(H,70,76)(H,71,77)/t49-,50-,51-,52-,53-,54-,55-,56+,57+,58+/m1/s1
AuxInfo1/1/N:49,50,51,52,53,54,55,56,57,58,59,3,1,2,8,9,4,5,6,7,60,61,18,19,14,15,16,17,12,13,10,11,62,63,64,65,34,32,33,38,37,35,36,24,22,23,21,20,41,39,40,45,44,42,43,48,46,47,30,29,27,28,26,25,31,66,72,73,71,69,70,68,67,79,78,76,77,75,74,80,82,81/E:(1,2,3)(13,14)(15,16)(17,18,19,20)(23,24)(25,26,27,28)(29,30)(31,32)(38,39)(42,43)(45,46)(50,51)(54,55)(57,58)(61,62)(70,71)(76,77)/gE:(4,5)/F:m/E:m/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;;s22s32;s23s33;s24s34;s27s35;s28s36s42;s29s37;s30s38s44;s32s39;s33s40;s34s41;;;;;s52;s52;s53;s54;s55;s56;s57;s58;s59;s60;;s61;s63;s49s50s51;s25s35s36;s26s37s38;s27s46;s28s47;s29s48;s30s62;s31s63;d25;d26;d27;d28;d29;d30;d31;s31s66;s64s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s69;s70;s71;s72;s73;/rC:2.6632,-5.83,0;7.3697,.7266,0;7.4055,13.6843,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;6.5952,14.2704,0;7.3089,12.689,0;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;5.679,13.8569,0;6.3926,12.2755,0;2.0135,3.4199,0;3.753,4.4278,0;.8282,-5.0087,0;6.0205,-.7638,0;5.573,12.8574,0;.4993,2.5426,0;5.2672,5.3051,0;.1814,-1.7406,0;2.7127,-.3666,0;4.9362,9.5873,0;7.4717,8.221,0;24.0835,11.8331,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;3.2616,11.4399,0;-.3065,.9518,0;1.3133,.9518,0;4.4566,6.8934,0;6.0764,6.8984,0;-.7691,-4.2938,0;4.846,-2.0611,0;3.9779,12.1376,0;;1.0015,0,0;4.7602,7.8462,0;5.7617,7.8492,0;-.5245,-3.3223,0;3.998,-1.5276,0;4.2255,11.1668,0;24.0201,14.4781,0;24.668,13.221,0;22.763,13.8302,0;14.0073,8.7559,0;14.9845,8.9683,0;13.0301,8.5434,0;15.9616,9.1808,0;12.053,8.3309,0;16.9388,9.3933,0;11.0758,8.1184,0;17.916,9.6058,0;10.0986,7.906,0;18.8931,9.8182,0;9.1215,7.6935,0;22.8018,10.6681,0;19.8703,10.0307,0;21.8246,10.4557,0;23.7155,13.5256,0;.5008,1.5426,0;5.2657,6.3051,0;-.6281,-2.3277,0;3.0202,-1.3182,0;4.1249,10.1719,0;8.1443,7.481,0;23.779,10.8806,0;-.3675,3.0413,0;6.134,4.8064,0;1.0946,-2.1481,0;3.383,.3755,0;5.8482,9.9976,0;7.7763,9.1735,0;25.0607,12.0456,0;23.4109,12.5731,0;20.8475,10.2432,0;3.1196,-6.0343,0;7.7053,1.0973,0;7.8613,13.89,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;6.6457,14.7678,0;7.7153,12.3977,0;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;5.2739,14.15,0;6.3443,11.7778,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;2.8559,11.7322,0;3.044,10.9897,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.9991,7.0951,0;4.2073,6.46,0;6.3281,6.4664,0;6.5322,7.1039,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;3.6964,12.5508,0;-.4893,-.1031,0;.9488,-.4972,0;4.2706,7.9478,0;5.7075,8.3463,0;-.0257,-3.3579,0;4.1864,-1.0645,0;4.7242,11.204,0;23.5439,14.6304,0;24.4963,14.3258,0;24.1724,14.9543,0;24.8203,13.6973,0;24.5157,12.7448,0;25.1443,13.0687,0;22.6108,13.3539,0;22.9153,14.3064,0;22.2868,13.9825,0;13.9011,9.2444,0;14.1135,8.2673,0;15.0907,8.4798,0;14.8782,9.4569,0;12.9239,9.032,0;13.1364,8.0548,0;16.0679,8.6922,0;15.8554,9.6694,0;11.9467,8.8195,0;12.1592,7.8423,0;17.045,8.9047,0;16.8326,9.8819,0;10.9696,8.607,0;11.182,7.6299,0;18.0222,9.1172,0;17.8097,10.0943,0;9.9924,8.3946,0;10.2049,7.4174,0;18.9994,9.3296,0;18.7869,10.3068,0;9.0152,8.1821,0;9.2277,7.2049,0;22.908,10.1795,0;22.6956,11.1567,0;19.9765,9.5421,0;19.7641,10.5193,0;21.7184,10.9442,0;21.9309,9.9671,0;-1.0847,-2.1239,0;2.685,-1.6892,0;3.6689,9.9667,0;7.992,7.0048,0;24.1153,10.5106,0;
DuplicatesCHEMBL5185241
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185241.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185241.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185241.sdf