CompChem-Database: details for selected entry

CHEMBL5196512 (2539312)

FormulaC66H84N8O9
MW1133.44
InChIKeyUBUHIQTXARMFSW-MCXFBUMDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms83
Number_Rings9
Number_Bonds175
Rotat_Bonds37
Unbranched_Chain14
Chiral_Centers10
ONatoms17
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations4
XLogP30
XLogP7.15
logP9.9592
PSA224.45
MR325.532
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-293.46405
PM7_Total_Energy_ev-13388.8388
PM7_Electronic_Energy_ev-204704.09482
PM7_Dipole_Debye6.92914
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.992
PM7_LUMO_Energy_ev-0.314
PM7_COSMO_Area_square_ang1055.73
PM7_COSMO_Volue_cubic_ang1463.1
PM7_Electron_Affinity_ev0.314
PM7_Ionization_Energy_ev8.992
PM7_Energy_Gap_ev8.678
PM7_Global_Hardness_ev4.339
PM7_Global_Softness_ev0.23046784973496198
PM7_Chemical_Potential_ev-4.653
PM7_Electronigativity_ev4.653
PM7_Back_Donation_Energy_ev-1.08475
PM7_Electrophilicity_ev2.494861604056234
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]dodecylamino]-2-oxo-ethyl]carbamate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCNC(=O)CNC(=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)NCCCCCCCCCCCCNC(=O)CNC(=O)OC(C)(C)C
InChI1/C66H84N8O9/c1-66(2,3)83-65(82)69-38-58(75)67-33-21-10-8-6-4-5-7-9-11-22-34-68-59(76)51-39-73(40-52(51)60(77)70-55-35-48(55)43-23-15-12-16-24-43)63(80)46-29-31-47(32-30-46)64(81)74-41-53(61(78)71-56-36-49(56)44-25-17-13-18-26-44)54(42-74)62(79)72-57-37-50(57)45-27-19-14-20-28-45/h12-20,23-32,48-57H,4-11,21-22,33-42H2,1-3H3,(H,67,75)(H,68,76)(H,69,82)(H,70,77)(H,71,78)(H,72,79)/f/h67-72H
InChI_3D1S/C66H84N8O9/c1-66(2,3)83-65(82)69-38-58(75)67-33-21-10-8-6-4-5-7-9-11-22-34-68-59(76)51-39-73(40-52(51)60(77)70-55-35-48(55)43-23-15-12-16-24-43)63(80)46-29-31-47(32-30-46)64(81)74-41-53(61(78)71-56-36-49(56)44-25-17-13-18-26-44)54(42-74)62(79)72-57-37-50(57)45-27-19-14-20-28-45/h12-20,23-32,48-57H,4-11,21-22,33-42H2,1-3H3,(H,67,75)(H,68,76)(H,69,82)(H,70,77)(H,71,78)(H,72,79)/t48-,49-,50-,51-,52-,53-,54-,55+,56+,57+/m1/s1
AuxInfo1/1/N:50,51,52,55,54,57,56,59,58,61,60,3,1,2,8,9,4,5,6,7,63,62,18,19,14,15,16,17,12,13,10,11,65,64,35,33,34,53,39,38,36,37,24,22,23,21,20,42,40,41,46,45,43,44,49,47,48,31,30,29,27,28,26,25,32,66,73,72,74,71,69,70,68,67,81,80,79,77,78,76,75,82,83/E:(1,2,3)(13,14)(15,16)(17,18,19,20)(23,24)(25,26,27,28)(29,30)(31,32)(36,37)(41,42)(44,45)(49,50)(53,54)(56,57)(61,62)(71,72)(78,79)/gE:(5,6)/F:m/E:m/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;;;s22s33;s23s34;s24s35;s27s36;s28s37s43;s29s38;s30s39s45;s33s40;s34s41;s35s42;;;;s31;;s54;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s50s51s52;s25s36s37;s26s38s39;s27s47;s28s48;s29s49;s30s64;s31s65;s32s53;d25;d26;d27;d28;d29;d30;d31;d32;s32s66;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;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s50;s50;s51;s51;s51;s52;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;s74;/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;.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;-1.0176,3.4153,0;-2.7602,4.4178,0;.8282,-5.0087,0;6.0205,-.7638,0;-3.9712,12.8428,0;.4993,2.5426,0;-4.2771,5.2905,0;.1814,-1.7406,0;2.7127,-.3666,0;-4.608,9.5727,0;-2.0726,8.2065,0;10.3583,9.2372,0;11.6258,11.5596,0;-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;11.9409,14.1865,0;11.1762,12.9969,0;13.1305,13.4218,0;11.0983,9.9098,0;4.095,10.4338,0;5.0722,10.6463,0;3.1178,10.2213,0;6.0493,10.8587,0;2.1407,10.0088,0;7.0265,11.0712,0;1.1635,9.7964,0;8.0037,11.2837,0;.1863,9.5839,0;8.9808,11.4962,0;-.7908,9.3714,0;9.1933,10.519,0;12.1534,13.2093,0;.5008,1.5426,0;-4.2786,6.2905,0;-.6281,-2.3277,0;3.0202,-1.3182,0;-5.4194,10.1573,0;-1.768,9.1589,0;9.4058,9.5418,0;11.8383,10.5824,0;1.3645,3.0439,0;-5.1423,4.7892,0;1.0946,-2.1481,0;3.383,.3755,0;-3.6961,9.983,0;-1.4,7.4664,0;10.5707,8.2601,0;10.6733,11.8642,0;12.3658,12.2322,0;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;.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;-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;12.4295,14.2928,0;11.4523,14.0803,0;11.8347,14.6751,0;11.07,13.4855,0;11.2824,12.5083,0;10.6876,12.8906,0;13.2368,12.9332,0;13.0243,13.9104,0;13.6191,13.5281,0;11.4346,9.5398,0;10.762,10.2798,0;4.2012,9.9452,0;3.9888,10.9224,0;4.9659,11.1348,0;5.1784,10.1577,0;3.2241,9.7327,0;3.0116,10.7099,0;5.9431,11.3473,0;6.1556,10.3701,0;2.2469,9.5203,0;2.0344,10.4974,0;6.9203,11.5598,0;7.1327,10.5826,0;1.2697,9.3078,0;1.0573,10.2849,0;7.8974,11.7723,0;8.1099,10.7951,0;.2926,9.0953,0;.0801,10.0725,0;9.4694,11.6024,0;8.8746,11.9847,0;-.6846,8.8828,0;-.8971,9.86,0;9.6819,10.6252,0;8.7047,10.4127,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-5.8753,9.9521,0;-2.1043,9.5289,0;9.0358,9.2055,0;12.3145,10.4301,0;
DuplicatesCHEMBL5196512
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196512.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196512.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196512.sdf