CompChem-Database: details for selected entry

CHEMBL5185920 (2527739)

FormulaC57H68N14O7S
MW1093.31
InChIKeyPORXTEFIDRBSAM-ZULTXFGXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms79
Number_Rings9
Number_Bonds155
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers3
ONatoms21
HB_Donor5
HB_Acceptor12
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors21
Lipinski_Violations2
XLogP30
XLogP3.3
logP6.1417
PSA286.8
MR312.133
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-113.24848
PM7_Total_Energy_ev-12769.25708
PM7_Electronic_Energy_ev-187880.87424
PM7_Dipole_Debye2.47982
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.62
PM7_LUMO_Energy_ev-1.02
PM7_COSMO_Area_square_ang938.02
PM7_COSMO_Volue_cubic_ang1351.82
PM7_Electron_Affinity_ev1.02
PM7_Ionization_Energy_ev8.62
PM7_Energy_Gap_ev7.6
PM7_Global_Hardness_ev3.8
PM7_Global_Softness_ev0.2631578947368421
PM7_Chemical_Potential_ev-4.82
PM7_Electronigativity_ev4.82
PM7_Back_Donation_Energy_ev-0.95
PM7_Electrophilicity_ev3.0568947368421053
OPENEYE_Name~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[2-[4-[3-[[(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]-3-oxo-propyl]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)CCc4cn(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)CCc1nnn(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/C57H68N14O7S/c1-33(2)71-46-23-40(22-43(45(46)28-62-71)53(75)60-27-44-34(3)21-35(4)63-54(44)76)39-13-15-48(58-26-39)67-17-19-68(20-18-67)50(74)31-69-29-41(65-66-69)14-16-49(73)64-52(57(6,7)8)56(78)70-30-42(72)24-47(70)55(77)59-25-37-9-11-38(12-10-37)51-36(5)61-32-79-51/h9-13,15,21-23,26,28-29,32-33,42,47,52,72H,14,16-20,24-25,27,30-31H2,1-8H3,(H,59,77)(H,60,75)(H,63,76)(H,64,73)/f/h59-60,63-64H
InChI_3D1S/C57H68N14O7S/c1-33(2)71-46-23-40(22-43(45(46)28-62-71)53(75)60-27-44-34(3)21-35(4)63-54(44)76)39-13-15-48(58-26-39)67-17-19-68(20-18-67)50(74)31-69-29-41(65-66-69)14-16-49(73)64-52(57(6,7)8)56(78)70-30-42(72)24-47(70)55(77)59-25-37-9-11-38(12-10-37)51-36(5)61-32-79-51/h9-13,15,21-23,26,28-29,32-33,42,47,52,72H,14,16-20,24-25,27,30-31H2,1-8H3,(H,59,77)(H,60,75)(H,63,76)(H,64,73)/t42-,47+,52+/m1/s1
AuxInfo1/1/N:45,46,43,44,42,47,48,49,4,5,1,2,3,51,6,54,35,36,37,38,24,7,8,34,50,10,52,9,11,39,53,12,56,25,27,22,18,14,15,16,21,41,17,26,13,19,40,23,33,31,20,55,29,28,30,32,57,58,70,69,60,59,65,71,61,62,66,67,63,68,64,78,77,75,73,72,74,76,79/E:(1,2)(6,7,8)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33s51;s32;s45s46;s47s48s49s55;s10d23;d9;d12s22;s21;d61;s11s53s62;s19s56s59;s27s28;s23s35s36;s31s37s38;s32s39s40;s29s52;s30s50;s33s55;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;s56;s65;s69;s70;s71;s78;/rC:-8.2902,14.7745,0;-9.5823,15.9324,0;-1.7328,1.002,0;-8.961,14.0259,0;-10.2531,15.1839,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;-7.6971,6.2771,0;-7.281,17.9495,0;1.736,-.0013,0;-8.6042,15.724,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-9.9459,14.2268,0;1.736,1.0058,0;-7.9368,16.4687,0;-8.6471,5.9651,0;-6.9423,16.3635,0;-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;-10.9694,11.7871,0;-6.0943,4.4806,0;-12.2212,8.7026,0;-11.082,7.7176,0;-12.8067,11.2267,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;-13.6152,9.8206,0;-12.1374,10.4838,0;-13.7204,10.8167,0;-6.4418,15.4977,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;-13.9737,6.2676,0;-14.2012,7.6634,0;-12.5779,6.4951,0;-10.6133,13.4821,0;-9.4587,6.5492,0;1.7326,-2.9984,0;-6.1017,5.4805,0;-10.2704,7.1334,0;-12.8054,7.8909,0;3.0029,2.2678,0;-13.3895,7.0793,0;-1.7416,3.0124,0;3.2858,.5022,0;-6.5368,17.2791,0;-8.6413,4.9636,0;-7.6877,4.6573,0;-7.1016,5.4732,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-12.632,9.6143,0;1.7332,-1.9984,0;-11.2807,12.7374,0;-11.9937,7.3068,0;-.003,-4,0;.0011,-1.9974,0;-9.9908,11.5814,0;-6.9567,3.9742,0;-11.2262,8.6025,0;-10.9819,8.7126,0;-15.4317,10.4505,0;-8.15,17.4459,0;-7.8007,14.6724,0;-9.7372,16.4078,0;-1.7306,.502,0;-8.804,13.5512,0;-10.7421,15.2881,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;-7.5455,6.7536,0;-7.229,18.4468,0;3.0345,-5.7492,0;-13.0576,11.6592,0;-12.4025,11.5211,0;-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;-13.6665,9.3233,0;-14.1152,9.82,0;-11.7316,10.1917,0;-13.8759,11.2919,0;-6.0089,15.748,0;-6.8746,15.2475,0;-6.1915,15.0649,0;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;-13.5679,5.9756,0;-14.3795,6.5597,0;-14.2658,5.8618,0;-14.4932,7.2576,0;-13.9091,8.0693,0;-14.607,7.9555,0;-12.2858,6.9009,0;-12.87,6.0893,0;-12.1721,6.203,0;-10.2409,13.1484,0;-10.9857,13.8158,0;-9.7508,6.1434,0;-9.1667,6.9551,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-6.1053,5.9805,0;-5.6017,5.4842,0;-9.9783,7.5392,0;-10.5625,6.7276,0;-13.2112,8.183,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-11.77,12.8402,0;-12.0438,6.8093,0;-15.7667,10.8217,0;
DuplicatesCHEMBL5185920
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185920.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185920.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185920.sdf