CompChem-Database: details for selected entry

CHEMBL5194188 (2536772)

FormulaC57H68N6O6
MW933.2
InChIKeyHGQQFDBEEZYZIH-AOUJJOSVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms69
Number_Rings9
Number_Bonds145
Rotat_Bonds27
Unbranched_Chain11
Chiral_Centers10
ONatoms12
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP6.69
logP8.7762
PSA157.02
MR274.754
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-126.50877
PM7_Total_Energy_ev-10807.40118
PM7_Electronic_Energy_ev-146912.42374
PM7_Dipole_Debye6.82097
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.149
PM7_LUMO_Energy_ev-0.475
PM7_COSMO_Area_square_ang901.65
PM7_COSMO_Volue_cubic_ang1214.58
PM7_Electron_Affinity_ev0.475
PM7_Ionization_Energy_ev9.149
PM7_Energy_Gap_ev8.674
PM7_Global_Hardness_ev4.337
PM7_Global_Softness_ev0.23057412958266083
PM7_Chemical_Potential_ev-4.812
PM7_Electronigativity_ev4.812
PM7_Back_Donation_Energy_ev-1.08425
PM7_Electrophilicity_ev2.669511643993544
OPENEYE_Name(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-~{N}4-decyl-~{N}3-[(1~{S},2~{R})-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCC)C(=O)NC8CC8c9ccccc9
Canonical_SMILESCCCCCCCCCCNC(=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/C57H68N6O6/c1-2-3-4-5-6-7-8-18-29-58-52(64)45-33-62(34-46(45)53(65)59-49-30-42(49)37-19-12-9-13-20-37)56(68)40-25-27-41(28-26-40)57(69)63-35-47(54(66)60-50-31-43(50)38-21-14-10-15-22-38)48(36-63)55(67)61-51-32-44(51)39-23-16-11-17-24-39/h9-17,19-28,42-51H,2-8,18,29-36H2,1H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/f/h58-61H
InChI_3D1S/C57H68N6O6/c1-2-3-4-5-6-7-8-18-29-58-52(64)45-33-62(34-46(45)53(65)59-49-30-42(49)37-19-12-9-13-20-37)56(68)40-25-27-41(28-26-40)57(69)63-35-47(54(66)60-50-31-43(50)38-21-14-10-15-22-38)48(36-63)55(67)61-51-32-44(51)39-23-16-11-17-24-39/h9-17,19-28,42-51H,2-8,18,29-36H2,1H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t42-,43-,44-,45-,46-,47-,48-,49+,50+,51+/m1/s1
AuxInfo1/1/N:48,49,50,51,52,53,54,55,3,1,2,8,9,4,5,6,7,56,18,19,14,15,16,17,12,13,10,11,57,33,31,32,37,36,34,35,24,22,23,21,20,40,38,39,44,43,41,42,47,45,46,30,29,27,28,26,25,63,62,60,61,59,58,69,68,66,67,65,64/E:(10,11)(12,13)(14,15,16,17)(19,20)(21,22,23,24)(25,26)(27,28)(31,32)(35,36)(38,39)(43,44)(47,48)(50,51)(54,55)(60,61)(66,67)/gE:(3,4)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;s22s31;s23s32;s24s33;s27s34;s28s35s41;s29s36;s30s37s43;s31s38;s32s39;s33s40;;s48;s49;s50;s51;s52;s53;s54;s55;s56;s25s34s35;s26s36s37;s27s45;s28s46;s29s47;s30s57;d25;d26;d27;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s60;s61;s62;s63;/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;-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;8.0037,11.2837,0;7.0265,11.0712,0;6.0493,10.8587,0;5.0722,10.6463,0;4.095,10.4338,0;3.1178,10.2213,0;2.1407,10.0088,0;1.1635,9.7964,0;.1863,9.5839,0;-.7908,9.3714,0;.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;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;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;7.8974,11.7723,0;8.1099,10.7951,0;8.4922,11.3899,0;7.1327,10.5826,0;6.9203,11.5598,0;6.1556,10.3701,0;5.9431,11.3473,0;5.1784,10.1577,0;4.9659,11.1348,0;4.2012,9.9452,0;3.9888,10.9224,0;3.2241,9.7327,0;3.0116,10.7099,0;2.2469,9.5203,0;2.0344,10.4974,0;1.2697,9.3078,0;1.0573,10.2849,0;.2926,9.0953,0;.0801,10.0725,0;-.6846,8.8828,0;-.8971,9.86,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-5.8753,9.9521,0;-2.1043,9.5289,0;
DuplicatesCHEMBL5194188
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194188.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194188.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194188.sdf