CompChem-Database: details for selected entry

CHEMBL5195771_p0 (2538500)

FormulaC57H76ClFN10O4S
MW1051.81
InChIKeyAZBRWXRYNYEDKG-DWTMLXBONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds158
Rotat_Bonds24
Unbranched_Chain8
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.29
logP9.6746
PSA179.44
MR313.744
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-108.38088
PM7_Total_Energy_ev-11978.57972
PM7_Electronic_Energy_ev-189850.57927
PM7_Dipole_Debye6.21086
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.906
PM7_LUMO_Energy_ev-0.755
PM7_COSMO_Area_square_ang846.04
PM7_COSMO_Volue_cubic_ang1350.43
PM7_Electron_Affinity_ev0.755
PM7_Ionization_Energy_ev7.906
PM7_Energy_Gap_ev7.151
PM7_Global_Hardness_ev3.5755
PM7_Global_Softness_ev0.27968116347364
PM7_Chemical_Potential_ev-4.3305
PM7_Electronigativity_ev4.3305
PM7_Back_Donation_Energy_ev-0.893875
PM7_Electrophilicity_ev2.6224626276045306
OPENEYE_Name(2~{S},4~{S})-1-[(2~{S})-2-[9-[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]nonanoylamino]-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)CCCCCCCCN4CCN(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)CCCCCCCCN1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)CNC2)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C57H76ClFN10O4S/c1-36-24-40(25-37(2)49(36)59)29-69-46-27-43(58)26-45(50(46)64-55(69)67-33-57(34-67)31-60-32-57)66-22-20-65(21-23-66)19-13-11-9-8-10-12-14-48(71)63-52(56(5,6)7)54(73)68-30-44(70)28-47(68)53(72)62-38(3)41-15-17-42(18-16-41)51-39(4)61-35-74-51/h15-18,24-27,35,38,44,47,52,60,70H,8-14,19-23,28-34H2,1-7H3,(H,62,72)(H,63,71)/f/h62-63H
InChI_3D1S/C57H76ClFN10O4S/c1-36-24-40(25-37(2)49(36)59)29-69-46-27-43(58)26-45(50(46)64-55(69)67-33-57(34-67)31-60-32-57)66-22-20-65(21-23-66)19-13-11-9-8-10-12-14-48(71)63-52(56(5,6)7)54(73)68-30-44(70)28-47(68)53(72)62-38(3)41-15-17-42(18-16-41)51-39(4)61-35-74-51/h15-18,24-27,35,38,44,47,52,60,70H,8-14,19-23,28-34H2,1-7H3,(H,62,72)(H,63,71)/t38-,44-,47-,52+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,50,51,49,52,48,53,47,3,4,1,2,54,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,55,21,12,11,10,19,37,17,16,36,25,18,15,20,56,23,24,22,57,38,74,72,61,58,66,67,59,65,62,63,64,60,71,70,68,69,73/E:(1,2)(5,6,7)(15,16)(17,18)(20,21)(22,23)(24,25)(31,32)(33,34)(36,37)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11s42;s24;s43s44s45s56;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s54;s23s55;s25s56;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;s56;s61;s66;s67;s71;/rC:4.4991,-11.3689,0;6.2243,-11.1849,0;4.6058,-12.3684,0;6.331,-12.1844,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;4.5424,-8.309,0;5.3089,-10.7822,0;5.5222,-12.7813,0;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;5.2029,-9.7878,0;5.947,-9.1198,0;3.2858,.5022,0;4.2286,-14.7959,0;.9944,-14.0082,0;.8612,-12.5081,0;2.6999,-15.9588,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;1.0865,-15.7928,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;2.4885,-14.9815,0;1.8331,-16.4604,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;6.9251,-9.3278,0;5.7344,-14.77,0;-2.0056,-14.0065,0;-1.0062,-15.007,0;-1.0051,-13.007,0;3.0028,2.2678,0;.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;5.6283,-13.7756,0;-.0056,-14.0076,0;-1.0056,-14.007,0;5.5386,-8.2054,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;1.4939,-14.8745,0;.8663,-3.5081,0;4.6339,-13.8817,0;-.0051,-13.0076,0;4.8177,-15.604,0;1.4948,-13.1424,0;1.727,-13.0086,0;.5356,-17.6348,0;4.2423,6.0819,0;4.3343,-9.2917,0;-.8675,1.5033,0;4.0423,-11.1656,0;6.6279,-10.8898,0;4.2008,-12.6618,0;6.7886,-12.3857,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;4.2079,-7.9374,0;2.9041,-16.4152,0;3.175,-15.8031,0;1.905,-1.5259,0;2.227,-2.0826,0;-.4928,-2.0811,0;-.1701,-1.5248,0;2.2263,-2.9136,0;1.9065,-3.4704,0;-.1739,-3.4692,0;-.493,-2.9121,0;.653,-15.5437,0;.7937,-16.1981,0;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;2.4887,-14.4815,0;2.1277,-16.8644,0;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;7.0292,-8.8388,0;6.8211,-9.8169,0;7.4142,-9.4319,0;5.2372,-14.823,0;6.2316,-14.7169,0;5.7874,-15.2671,0;-2.0054,-13.5065,0;-2.0059,-14.5065,0;-2.5056,-14.0062,0;-.5062,-15.0073,0;-1.5062,-15.0068,0;-1.0065,-15.507,0;-1.5051,-13.0068,0;-.5051,-13.0073,0;-1.0048,-12.507,0;3.4784,2.1133,0;2.5273,2.4224,0;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;.3657,-4.5078,0;1.3657,-4.5084,0;6.1255,-13.7226,0;-.0059,-14.5076,0;7.6142,.5025,0;4.3394,-13.4776,0;-.438,-12.7574,0;.6408,-18.1236,0;
DuplicatesCHEMBL5195771_p0;CHEMBL5205396_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195771_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195771_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195771_p0.sdf