CompChem-Database: details for selected entry

CHEMBL5193511_p0 (2536013)

FormulaC58H77ClFN11O4S
MW1078.83
InChIKeyKGZDQGZDFMGWIY-NEFRQQGKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms76
Number_Rings10
Number_Bonds162
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers4
ONatoms15
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP6.59
logP8.374
PSA182.68
MR323.248
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-83.73
PM7_Total_Energy_ev-12300.66281
PM7_Electronic_Energy_ev-191461.33811
PM7_Dipole_Debye7.97916
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.618
PM7_LUMO_Energy_ev-0.859
PM7_COSMO_Area_square_ang912.78
PM7_COSMO_Volue_cubic_ang1366.28
PM7_Electron_Affinity_ev0.859
PM7_Ionization_Energy_ev7.618
PM7_Energy_Gap_ev6.759
PM7_Global_Hardness_ev3.3795
PM7_Global_Softness_ev0.2959017606154757
PM7_Chemical_Potential_ev-4.2385
PM7_Electronigativity_ev4.2385
PM7_Back_Donation_Energy_ev-0.844875
PM7_Electrophilicity_ev2.657920143512354
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]methyl]-1-piperidyl]butanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCN4CCC(CC4)CN5CCN(CC5)c6cc(cc7c6nc(n7Cc8cc(c(c(c8)C)F)C)N9CC1(C9)CNC1)Cl)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCN1CC[C@H](CC1)CN1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)CNC2
InChI1/C58H77ClFN11O4S/c1-36-23-41(24-37(2)50(36)60)29-71-47-26-44(59)25-46(51(47)65-56(71)69-33-58(34-69)31-61-32-58)68-21-19-67(20-22-68)28-40-14-17-66(18-15-40)16-8-9-49(73)64-53(57(5,6)7)55(75)70-30-45(72)27-48(70)54(74)63-38(3)42-10-12-43(13-11-42)52-39(4)62-35-76-52/h10-13,23-26,35,38,40,45,48,53,61,72H,8-9,14-22,27-34H2,1-7H3,(H,63,74)(H,64,73)/f/h63-64H
InChI_3D1S/C58H77ClFN11O4S/c1-36-23-41(24-37(2)50(36)60)29-71-47-26-44(59)25-46(51(47)65-56(71)69-33-58(34-69)31-61-32-58)68-21-19-67(20-22-68)28-40-14-17-66(18-15-40)16-8-9-49(73)64-53(57(5,6)7)55(75)70-30-45(72)27-48(70)54(74)63-38(3)42-10-12-43(13-11-42)52-39(4)62-35-76-52/h10-13,23-26,35,38,40,45,48,53,61,72H,8-9,14-22,27-34H2,1-7H3,(H,63,74)(H,64,73)/t38-,45+,48-,53+/m0/s1
AuxInfo1/1/N:44,45,47,46,48,49,50,54,52,3,4,1,2,26,27,55,29,30,33,34,31,32,5,6,8,7,28,53,51,35,36,37,38,39,9,13,14,56,21,41,12,11,10,19,42,17,16,40,25,18,15,20,57,23,24,22,58,43,76,74,62,59,68,69,60,67,66,63,64,65,61,73,72,70,71,75/E:(1,2)(5,6,7)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(31,32)(33,34)(36,37)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s26;s27;;;s31;s32;;;;;;s23s28;s26s27;s28s35;s36s37s38s39;s13;s14;s21;;;;;s12;s25;s41;s52;s54;s11s47;s24;s48s49s50s57;d9s21;s15d22;s16s22s51;s36s37;s17s31s32;s22s38s39;s24s35s40;s33s34s53;s29s30s55;s23s56;s25s57;d23;d24;d25;s42;s18;s9s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s62;s68;s69;s73;/rC:5.0937,-11.6146,0;6.3425,-12.8191,0;4.3959,-12.3381,0;5.6447,-13.5426,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;8.187,-10.3772,0;6.0635,-11.8587,0;4.6678,-13.3057,0;3.3119,3.2189,0;4.6013,4.3799,0;2.9513,4.9161,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;3.9332,5.1309,0;0,1.0058,0;6.7577,-11.139,0;6.5805,-10.1548,0;3.2858,.5022,0;1.7721,-14.1473,0;.8392,-11.6826,0;1.9038,-10.6174,0;.5186,-7.1963,0;1.8494,-6.0831,0;.4388,-14.2426,0;1.1635,-7.9673,0;2.4943,-6.8541,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;-.4698,-12.899,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;1.0523,-13.4531,0;.8648,-6.2581,0;-.5023,-13.9001,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;5.6807,-9.7185,0;2.7587,-15.2851,0;-1.0856,-9.3815,0;-1.211,-10.7902,0;.323,-9.5069,0;3.0028,2.2678,0;2.6709,-9.9758,0;.8657,-4.5081,0;3.4379,-9.3342,0;2.7963,-8.5672,0;3.4529,-14.5653,0;.1976,-10.9156,0;-.444,-10.1485,0;7.4642,-9.6838,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;.4958,-12.6218,0;.8663,-3.5081,0;2.1547,-7.8001,0;2.7332,-13.8711,0;.9647,-10.274,0;1.5307,-15.1177,0;1.8243,-11.5105,0;2.076,-11.6025,0;-2.2357,-13.6593,0;4.2423,6.0819,0;7.7479,-11.2806,0;-.8675,1.5033,0;4.9563,-11.1338,0;6.8279,-12.939,0;3.911,-12.216,0;5.7842,-14.0227,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;8.6792,-10.2893,0;.0864,-6.9448,0;.1962,-7.5785,0;2.2825,-5.8333,0;1.6782,-5.6133,0;.22,-14.6922,0;.8633,-14.5068,0;.7296,-8.2158,0;1.3319,-8.4381,0;2.9279,-7.1031,0;2.8155,-6.4709,0;-.1701,-1.5248,0;-.4928,-2.0811,0;2.227,-2.0826,0;1.905,-1.5259,0;-.493,-2.9121,0;-.1739,-3.4692,0;1.9065,-3.4704,0;2.2263,-2.9136,0;-.5571,-12.4067,0;-.9685,-12.9348,0;6.0534,1.5631,0;6.7605,1.5631,0;6.7608,-.5582,0;6.0537,-.5583,0;4.6392,1.5629,0;5.3463,1.5629,0;5.3466,-.5584,0;4.6395,-.5584,0;1.4358,-13.1322,0;.3726,-6.17,0;-.6229,-14.3853,0;5.6826,4.0955,0;5.4776,5.0743,0;6.0695,4.6874,0;2.6506,5.993,0;1.9094,5.3217,0;1.9443,6.0279,0;5.8989,-9.2686,0;5.4626,-10.1684,0;5.2308,-9.5003,0;2.3988,-14.9379,0;3.1186,-15.6322,0;2.4116,-15.6449,0;-1.4691,-9.7023,0;-1.4064,-8.998,0;-.7021,-9.0607,0;-1.5318,-10.4066,0;-.8902,-11.1737,0;-1.5945,-11.111,0;.6438,-9.8904,0;.0022,-9.1234,0;.7066,-9.1861,0;3.4784,2.1133,0;2.5273,2.4224,0;2.9917,-10.3593,0;2.35,-9.5923,0;1.3657,-4.5084,0;.3657,-4.5078,0;3.7587,-9.7177,0;3.8214,-9.0134,0;3.1798,-8.2464,0;2.4128,-8.888,0;3.8128,-14.9124,0;-.1859,-11.2364,0;7.6142,.5025,0;2.8539,-13.3858,0;.8786,-9.7814,0;-2.5429,-14.0538,0;
DuplicatesCHEMBL5193511_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193511_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193511_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193511_p0.sdf