CompChem-Database: details for selected entry

CHEMBL5185251 (2527012)

FormulaC58H70N14O7S
MW1107.34
InChIKeyVPZHRVPQASNPLL-MZPLVBEBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds158
Rotat_Bonds25
Unbranched_Chain3
Chiral_Centers3
ONatoms21
HB_Donor5
HB_Acceptor12
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors21
Lipinski_Violations2
XLogP30
XLogP3.79
logP6.5318
PSA286.8
MR316.94
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-122.62122
PM7_Total_Energy_ev-12919.39069
PM7_Electronic_Energy_ev-191394.74647
PM7_Dipole_Debye9.86952
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.607
PM7_LUMO_Energy_ev-0.948
PM7_COSMO_Area_square_ang970.03
PM7_COSMO_Volue_cubic_ang1344.66
PM7_Electron_Affinity_ev0.948
PM7_Ionization_Energy_ev8.607
PM7_Energy_Gap_ev7.659
PM7_Global_Hardness_ev3.8295
PM7_Global_Softness_ev0.2611306959133046
PM7_Chemical_Potential_ev-4.7775
PM7_Electronigativity_ev4.7775
PM7_Back_Donation_Energy_ev-0.957375
PM7_Electrophilicity_ev2.9800896004700355
OPENEYE_Name~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[2-[4-[4-[[(1~{R})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-4-oxo-butyl]triazol-1-yl]acetyl]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)CCCc4cn(nn4)CC(=O)N5CCN(CC5)c6ccc(cn6)c7cc(c8cnn(c8c7)C(C)C)C(=O)NCc9c(cc([nH]c9=O)C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@@H](C(C)(C)C)NC(=O)CCCc1nnn(c1)CC(=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/C58H70N14O7S/c1-34(2)72-47-24-41(23-44(46(47)29-63-72)54(76)61-28-45-35(3)22-36(4)64-55(45)77)40-16-17-49(59-27-40)68-18-20-69(21-19-68)51(75)32-70-30-42(66-67-70)10-9-11-50(74)65-53(58(6,7)8)57(79)71-31-43(73)25-48(71)56(78)60-26-38-12-14-39(15-13-38)52-37(5)62-33-80-52/h12-17,22-24,27,29-30,33-34,43,48,53,73H,9-11,18-21,25-26,28,31-32H2,1-8H3,(H,60,78)(H,61,76)(H,64,77)(H,65,74)/f/h60-61,64-65H
InChI_3D1S/C58H70N14O7S/c1-34(2)72-47-24-41(23-44(46(47)29-63-72)54(76)61-28-45-35(3)22-36(4)64-55(45)77)40-16-17-49(59-27-40)68-18-20-69(21-19-68)51(75)32-70-30-42(66-67-70)10-9-11-50(74)65-53(58(6,7)8)57(79)71-31-43(73)25-48(71)56(78)60-26-38-12-14-39(15-13-38)52-37(5)62-33-80-52/h12-17,22-24,27,29-30,33-34,43,48,53,73H,9-11,18-21,25-26,28,31-32H2,1-8H3,(H,60,78)(H,61,76)(H,64,77)(H,65,74)/t43-,48+,53+/m1/s1
AuxInfo1/1/N:45,46,43,44,42,47,48,49,55,51,54,4,5,1,2,3,6,35,36,37,38,24,7,8,34,50,10,52,9,11,39,53,12,57,25,27,22,18,14,15,16,21,41,17,26,13,19,40,23,33,31,20,56,29,28,30,32,58,59,71,70,61,60,66,72,62,63,67,68,64,69,65,79,78,76,74,73,75,77,80/E:(1,2)(6,7,8)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s9;s1d2;s3d10;d7s8s15;s7d13;s4d5;d8s13;s14;d11;d20;s6;;s24;d25;d24;s26;s17;;;;;;;;s35;s36;;s30s34;s34s39;s22;s25;s27;;;;;;s18;s21;s26;s31;s33;s51s54;s32;s45s46;s47s48s49s56;s10d23;d9;d12s22;s21;d62;s11s53s63;s19s57s60;s27s28;s23s35s36;s31s37s38;s32s39s40;s29s52;s30s50;s33s56;d28;d29;d30;d31;d32;d33;s41;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s66;s70;s71;s72;s79;/rC:4.9344,9.7728,0;3.7765,8.4807,0;-1.7328,1.002,0;4.1858,10.4436,0;3.0279,9.1515,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;-5.3051,7.076,0;6.9515,7.4715,0;1.736,-.0013,0;4.7259,8.7947,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;3.2288,10.1364,0;1.736,1.0058,0;5.4707,8.1273,0;-5.6171,8.026,0;5.3654,7.1328,0;-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;.789,11.1599,0;-6.0943,4.4806,0;-2.2955,12.4117,0;-3.2805,11.2725,0;.2287,12.9972,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;-1.1774,13.8057,0;-.5142,12.3279,0;-.1814,13.9109,0;4.4997,6.6323,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;-4.7304,14.1642,0;-3.3346,14.3917,0;-4.5029,12.7684,0;2.4841,10.8038,0;-5.0329,8.8376,0;1.7326,-2.9984,0;-6.1017,5.4805,0;-3.8646,10.4609,0;-4.4488,9.6492,0;-3.1071,12.9959,0;3.0029,2.2678,0;-3.9187,13.58,0;-1.7416,3.0124,0;3.2858,.5022,0;6.2811,6.7273,0;-6.6186,8.0202,0;-6.9249,7.0666,0;-6.109,6.4805,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-1.3838,12.8225,0;1.7332,-1.9984,0;1.7394,11.4712,0;-3.6913,12.1842,0;-.003,-4,0;.0011,-1.9974,0;.5834,10.1813,0;-6.9567,3.9742,0;-2.3956,11.4167,0;-2.2855,11.1724,0;-.5475,15.6222,0;6.4479,8.3405,0;5.4098,9.9277,0;3.6744,7.9912,0;-1.7306,.502,0;4.2901,10.9326,0;2.5532,8.9945,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;-4.8286,6.9244,0;7.4488,7.4195,0;3.0345,-5.7492,0;.6612,13.2481,0;.523,12.593,0;-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;-1.6748,13.857,0;-1.178,14.3057,0;-.8063,11.9221,0;.2938,14.0664,0;4.75,6.1994,0;4.2494,7.0651,0;4.0669,6.382,0;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;-5.0225,13.7584,0;-4.4383,14.57,0;-5.1362,14.4563,0;-3.7404,14.6838,0;-2.9288,14.0996,0;-3.0425,14.7975,0;-4.0971,12.4763,0;-4.9087,13.0605,0;-4.795,12.3626,0;2.1504,10.4314,0;2.8178,11.1762,0;-5.4388,9.1297,0;-4.6271,8.5455,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-6.6016,5.4769,0;-5.6017,5.4842,0;-3.4588,10.1688,0;-4.2704,10.753,0;-4.8546,9.9413,0;-4.043,9.3572,0;-2.815,13.4017,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;1.8422,11.9605,0;-4.1888,12.2343,0;-.1764,15.9572,0;
DuplicatesCHEMBL5185251
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185251.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185251.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185251.sdf