CompChem-Database: details for selected entry

CHEMBL5189599 (2531689)

FormulaC59H75N11O7S
MW1082.37
InChIKeyBFEVHVRINYBAEB-QRBZXGEBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms78
Number_Rings8
Number_Bonds160
Rotat_Bonds27
Unbranched_Chain7
Chiral_Centers3
ONatoms18
HB_Donor5
HB_Acceptor10
OpenEye_HB_Donors5
OpenEye_HB_Acceptors10
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.37
logP8.6481
PSA256.09
MR316.839
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-211.64655
PM7_Total_Energy_ev-12553.17119
PM7_Electronic_Energy_ev-191170.47418
PM7_Dipole_Debye8.58575
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.487
PM7_LUMO_Energy_ev-0.916
PM7_COSMO_Area_square_ang939.29
PM7_COSMO_Volue_cubic_ang1370.83
PM7_Electron_Affinity_ev0.916
PM7_Ionization_Energy_ev8.487
PM7_Energy_Gap_ev7.571
PM7_Global_Hardness_ev3.7855
PM7_Global_Softness_ev0.2641658961828028
PM7_Chemical_Potential_ev-4.7015
PM7_Electronigativity_ev4.7015
PM7_Back_Donation_Energy_ev-0.946375
PM7_Electrophilicity_ev2.919574990093779
OPENEYE_Name~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[9-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-9-oxo-nonanoyl]piperazin-1-yl]-3-pyridyl]-1-isopropyl-indazole-4-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCC(=O)N4CCN(CC4)c5ccc(cn5)c6cc(c7cnn(c7c6)C(C)C)C(=O)NCc8c(cc([nH]c8=O)C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C59H75N11O7S/c1-36(2)70-48-28-43(27-45(47(48)33-64-70)55(74)62-32-46-37(3)26-38(4)65-56(46)75)42-20-21-50(60-31-42)67-22-24-68(25-23-67)52(73)15-13-11-9-10-12-14-51(72)66-54(59(6,7)8)58(77)69-34-44(71)29-49(69)57(76)61-30-40-16-18-41(19-17-40)53-39(5)63-35-78-53/h16-21,26-28,31,33,35-36,44,49,54,71H,9-15,22-25,29-30,32,34H2,1-8H3,(H,61,76)(H,62,74)(H,65,75)(H,66,72)/f/h61-62,65-66H
InChI_3D1S/C59H75N11O7S/c1-36(2)70-48-28-43(27-45(47(48)33-64-70)55(74)62-32-46-37(3)26-38(4)65-56(46)75)42-20-21-50(60-31-42)67-22-24-68(25-23-67)52(73)15-13-11-9-10-12-14-51(72)66-54(59(6,7)8)58(77)69-34-44(71)29-49(69)57(76)61-30-40-16-18-41(19-17-40)53-39(5)63-35-78-53/h16-21,26-28,31,33,35-36,44,49,54,71H,9-15,22-25,29-30,32,34H2,1-8H3,(H,61,76)(H,62,74)(H,65,75)(H,66,72)/t44-,49+,54-/m1/s1
AuxInfo1/1/N:43,44,41,42,40,45,46,47,56,55,54,53,52,51,50,4,5,1,2,3,6,33,34,35,36,22,7,8,32,48,10,49,9,37,11,58,23,25,20,17,13,14,15,39,16,24,12,18,38,21,31,29,19,57,27,26,28,30,59,60,69,68,62,61,64,70,65,66,67,63,77,76,74,72,71,73,75,78/E:(1,2)(6,7,8)(16,17)(18,19)(22,23)(24,25)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s9;s1d2;s3d10;d7s8s14;s7d12;s4d5;d8s12;s13;d19;s6;;s22;d23;d22;s24;s16;;;;;;;;s33;s34;;s28s32;s32s37;s20;s23;s25;;;;;;s17;s24;s29;s31;s50;s51;s52;s53;s54s55;s30;s43s44;s45s46s47s57;s10d21;d9;d11s20;s18s58s61;s25s26;s21s33s34;s29s35s36;s30s37s38;s27s49;s28s48;s31s57;d26;d27;d28;d29;d30;d31;s39;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s64;s68;s69;s70;s77;/rC:1.1919,14.3905,0;1.3644,16.117,0;-1.7328,1.002,0;.1917,14.4904,0;.3641,16.2168,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;4.2515,14.4544,0;1.736,-.0013,0;1.7732,15.2043,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-.2273,15.4041,0;1.736,1.0058,0;2.7682,15.1049,0;3.4313,15.8536,0;-2.6068,2.5009,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;-2.8009,14.7908,0;-6.0943,4.4806,0;-6.0298,13.9813,0;-6.1528,12.4803,0;-4.3375,15.9434,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;-5.9497,15.7665,0;-4.5423,14.9647,0;-5.2077,16.4391,0;3.2166,16.8303,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;-9.0298,13.9593,0;-8.0371,14.9666,0;-8.0225,12.9667,0;-1.2223,15.5035,0;1.7326,-2.9984,0;-6.1017,5.4805,0;-6.1455,11.4804,0;-6.109,6.4805,0;-6.1382,10.4804,0;-6.1163,7.4805,0;-6.1309,9.4804,0;-6.1236,8.4804,0;-7.0298,13.974,0;3.0029,2.2678,0;-8.0298,13.9667,0;-1.7416,3.0124,0;3.2858,.5022,0;4.3483,15.4514,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-5.5362,14.8509,0;1.7332,-1.9984,0;-2.2174,15.6028,0;-7.0225,12.974,0;-.003,-4,0;.0011,-1.9974,0;-2.3895,13.8794,0;-6.9567,3.9742,0;-5.5235,13.1189,0;-5.2905,12.9867,0;-6.5131,17.6047,0;3.2702,14.2398,0;1.3983,13.9351,0;1.6567,16.5226,0;-1.7306,.502,0;-.0989,14.0835,0;.1597,16.6732,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;4.6253,14.1224,0;3.0345,-5.7492,0;-4.1364,16.4012,0;-3.8613,15.7908,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;-6.3816,15.5144,0;-6.2453,16.1698,0;-4.5387,14.4647,0;-4.9158,16.8451,0;3.705,16.9376,0;2.7283,16.7229,0;3.1093,17.3186,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;-9.0261,13.4594,0;-9.0334,14.4593,0;-9.5297,13.9557,0;-8.5371,14.963,0;-7.5371,14.9703,0;-8.0407,15.4666,0;-7.5225,12.9703,0;-8.5225,12.963,0;-8.0188,12.4667,0;-1.272,15.0059,0;-1.1726,16.001,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-6.6016,5.4769,0;-5.6017,5.4842,0;-5.6455,11.484,0;-6.6455,11.4767,0;-6.609,6.4768,0;-5.609,6.4842,0;-5.6382,10.484,0;-6.6382,10.4767,0;-6.6163,7.4768,0;-5.6163,7.4841,0;-5.6309,9.4841,0;-6.6309,9.4768,0;-6.6236,8.4768,0;-5.6236,8.4841,0;-7.0335,14.474,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-2.4231,16.0585,0;-7.4537,12.7208,0;-6.4111,18.0942,0;
DuplicatesCHEMBL5189599
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189599.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189599.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189599.sdf