CompChem-Database: details for selected entry

CHEMBL5196533_p0 (2539332)

FormulaC59H80ClFN10O4S
MW1079.86
InChIKeyYIHJSSOOZVRPGE-AYAAJTQANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms76
Number_Rings9
Number_Bonds164
Rotat_Bonds26
Unbranched_Chain10
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP9.28
logP10.4548
PSA179.44
MR323.358
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-121.24531
PM7_Total_Energy_ev-12278.42387
PM7_Electronic_Energy_ev-201484.31026
PM7_Dipole_Debye3.07839
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.077
PM7_LUMO_Energy_ev-0.793
PM7_COSMO_Area_square_ang873.11
PM7_COSMO_Volue_cubic_ang1383.85
PM7_Electron_Affinity_ev0.793
PM7_Ionization_Energy_ev8.077
PM7_Energy_Gap_ev7.284
PM7_Global_Hardness_ev3.642
PM7_Global_Softness_ev0.2745744096650192
PM7_Chemical_Potential_ev-4.435
PM7_Electronigativity_ev4.435
PM7_Back_Donation_Energy_ev-0.9105
PM7_Electrophilicity_ev2.700332921471719
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[11-[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]undecanoylamino]-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)CCCCCCCCCCN4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)CNC9)Cl)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCN1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)CNC2)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C59H80ClFN10O4S/c1-38-26-42(27-39(2)51(38)61)31-71-48-29-45(60)28-47(52(48)66-57(71)69-35-59(36-69)33-62-34-59)68-24-22-67(23-25-68)21-15-13-11-9-8-10-12-14-16-50(73)65-54(58(5,6)7)56(75)70-32-46(72)30-49(70)55(74)64-40(3)43-17-19-44(20-18-43)53-41(4)63-37-76-53/h17-20,26-29,37,40,46,49,54,62,72H,8-16,21-25,30-36H2,1-7H3,(H,64,74)(H,65,73)/f/h64-65H
InChI_3D1S/C59H80ClFN10O4S/c1-38-26-42(27-39(2)51(38)61)31-71-48-29-45(60)28-47(52(48)66-57(71)69-35-59(36-69)33-62-34-59)68-24-22-67(23-25-68)21-15-13-11-9-8-10-12-14-16-50(73)65-54(58(5,6)7)56(75)70-32-46(72)30-49(70)55(74)64-40(3)43-17-19-44(20-18-43)53-41(4)63-37-76-53/h17-20,26-29,37,40,46,49,54,62,72H,8-16,21-25,30-36H2,1-7H3,(H,64,74)(H,65,73)/t40-,46+,49-,54+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,51,52,50,53,49,54,48,55,47,3,4,1,2,56,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,57,21,12,11,10,19,37,17,16,36,25,18,15,20,58,23,24,22,59,38,76,74,63,60,68,69,61,67,64,65,66,62,73,72,70,71,75/E:(1,2)(5,6,7)(17,18)(19,20)(22,23)(24,25)(26,27)(33,34)(35,36)(38,39)/F:m/E:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;s47;s48;s49;s50;s51;s52;s53;s54;s55;s11s42;s24;s43s44s45s58;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s56;s23s57;s25s58;d23;d24;d25;s37;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;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s63;s68;s69;s73;/rC:.9723,-16.0654,0;.7863,-17.7904,0;1.9717,-16.1732,0;1.7857,-17.8982,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-2.1948,-17.0992,0;.3846,-16.8746,0;2.3834,-17.0901,0;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;-.6096,-16.7674,0;-1.1047,-15.8985,0;3.2858,.5022,0;5.1452,-15.8792,0;4.3612,-12.644,0;2.8612,-12.5092,0;6.3099,-14.3518,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;6.1456,-12.7382,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;5.3328,-14.1393,0;6.8125,-13.4855,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-.6939,-14.9867,0;5.1176,-17.3849,0;4.3628,-9.644,0;5.3623,-10.6446,0;3.3623,-10.6435,0;3.0028,2.2678,0;1.8612,-12.5087,0;.8612,-12.5081,0;.8618,-11.5081,0;.8624,-10.5081,0;.8629,-9.5081,0;.8635,-8.5081,0;.864,-7.5081,0;.8646,-6.5081,0;.8652,-5.5081,0;.8657,-4.5081,0;4.1234,-17.2777,0;4.3617,-11.644,0;4.3623,-10.644,0;-2.0848,-16.1037,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;5.2269,-13.1445,0;.8663,-3.5081,0;4.2306,-16.2835,0;3.3617,-11.6435,0;5.9526,-16.4692,0;3.4948,-13.1436,0;3.3607,-13.3755,0;7.9882,-12.1894,0;4.2423,6.0819,0;-1.2787,-17.511,0;-.8675,1.5033,0;.7695,-15.6084,0;.4907,-18.1937,0;2.2655,-15.7686,0;1.9865,-18.3561,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-2.629,-17.3473,0;6.7661,-14.5565,0;6.1536,-14.8267,0;-.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;5.897,-12.3044,0;6.5513,-12.4459,0;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;4.8328,-14.139,0;7.2161,-13.7806,0;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;-1.1498,-14.7814,0;-.238,-15.1921,0;-.4885,-14.5309,0;5.064,-17.8821,0;5.1712,-16.8878,0;5.6147,-17.4385,0;3.8628,-9.6438,0;4.8628,-9.6443,0;4.3631,-9.144,0;5.362,-11.1446,0;5.3626,-10.1446,0;5.8623,-10.6449,0;3.362,-11.1435,0;3.3626,-10.1435,0;2.8623,-10.6432,0;3.4784,2.1133,0;2.5273,2.4224,0;1.8615,-12.0087,0;1.8609,-13.0087,0;.3612,-12.5078,0;.8609,-13.0081,0;1.3618,-11.5084,0;.3618,-11.5078,0;1.3624,-10.5084,0;.3624,-10.5078,0;1.3629,-9.5084,0;.3629,-9.5078,0;1.3635,-8.5084,0;.3635,-8.5078,0;1.364,-7.5084,0;.364,-7.5078,0;1.3646,-6.5084,0;.3646,-6.5078,0;1.3652,-5.5084,0;.3652,-5.5078,0;1.3657,-4.5084,0;.3657,-4.5078,0;4.0698,-17.7749,0;4.8617,-11.6443,0;7.6142,.5025,0;3.8268,-15.9885,0;3.112,-11.2103,0;8.4769,-12.2951,0;
DuplicatesCHEMBL5196533_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p0.sdf