CompChem-Database: details for selected entry

CHEMBL5197699_p0 (2540600)

FormulaC59H76FN9O10S2
MW1154.42
InChIKeyFKOIPUXOWMCXMC-MPXPKVBHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms81
Number_Rings8
Number_Bonds164
Rotat_Bonds33
Unbranched_Chain14
Chiral_Centers4
ONatoms19
HB_Donor4
HB_Acceptor10
OpenEye_HB_Donors4
OpenEye_HB_Acceptors15
Lipinski_HB_Donors4
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP6.51
logP9.2639
PSA277.01
MR316.932
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-313.00368
PM7_Total_Energy_ev-13719.12662
PM7_Electronic_Energy_ev-203252.07329
PM7_Dipole_Debye9.89046
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.879
PM7_LUMO_Energy_ev-1.228
PM7_COSMO_Area_square_ang1012.48
PM7_COSMO_Volue_cubic_ang1430.15
PM7_Electron_Affinity_ev1.228
PM7_Ionization_Energy_ev8.879
PM7_Energy_Gap_ev7.651
PM7_Global_Hardness_ev3.8255
PM7_Global_Softness_ev0.26140373807345446
PM7_Chemical_Potential_ev-5.0535
PM7_Electronigativity_ev5.0535
PM7_Back_Donation_Energy_ev-0.956375
PM7_Electrophilicity_ev3.33784632727748
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-~{tert}-butyl-5-[2-[2-[6-[(2~{S},4~{S})-2-[2-[6-[4-[(2-fluoro-5-methyl-phenyl)sulfonylamino]phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]ethyl]morpholin-4-yl]hexoxy]ethoxy]ethoxy]-4-oxo-pentanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(CC(=O)COCCOCCOCCCCCCN4CCOC(C4)CCc5c6cn[nH]c6nc(n5)c7ccc(cc7)NS(=O)(=O)c8cc(ccc8F)C)C(C)(C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)COCCOCCOCCCCCCN1CCO[C@H](C1)CCc1nc(nc2c1cn[nH]2)c1ccc(cc1)NS(=O)(=O)c1cc(C)ccc1F)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C59H76FN9O10S2/c1-39-10-20-50(60)53(30-39)81(74,75)67-44-17-15-43(16-18-44)55-64-51(48-34-63-66-56(48)65-55)21-19-47-36-68(23-25-79-47)22-8-6-7-9-24-76-26-27-77-28-29-78-37-46(71)31-49(59(3,4)5)58(73)69-35-45(70)32-52(69)57(72)61-33-41-11-13-42(14-12-41)54-40(2)62-38-80-54/h10-18,20,30,34,38,45,47,49,52,67,70H,6-9,19,21-29,31-33,35-37H2,1-5H3,(H,61,72)(H,63,64,65,66)/f/h61,66H
InChI_3D1S/C59H76FN9O10S2/c1-39-10-20-50(60)53(30-39)81(74,75)67-44-17-15-43(16-18-44)55-64-51(48-34-63-66-56(48)65-55)21-19-47-36-68(23-25-79-47)22-8-6-7-9-24-76-26-27-77-28-29-78-37-46(71)31-49(59(3,4)5)58(73)69-35-45(70)32-52(69)57(72)61-33-41-11-13-42(14-12-41)54-40(2)62-38-80-54/h10-18,20,30,34,38,45,47,49,52,67,70H,6-9,19,21-29,31-33,35-37H2,1-5H3,(H,61,72)(H,63,64,65,66)/t45-,47+,49-,52+/m1/s1
AuxInfo1/1/N:38,39,40,41,42,48,49,50,51,7,5,6,1,2,3,4,8,9,47,10,44,52,31,53,34,56,57,55,54,11,45,30,43,12,32,33,46,13,18,24,17,15,16,19,36,28,37,14,58,20,23,35,21,22,26,25,27,29,59,79,68,61,60,62,63,64,67,66,65,75,70,69,71,72,73,77,78,76,74,80,81/E:(3,4,5)(11,12)(13,14)(15,16)(17,18)(74,75)/F:m/E:m/CRV:81.6/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d3;s4;d7;;;;s12;s1d2;s3d4;s5d6;s7d11;s8d9;s10;s11d20;s15;d14;d22;s14;s16;;;;;;;;s31;s27s30;s30s32;s33;s18;s24;;;;s17;s23;s28;s28;s37s44;;s48;s48;s49;s50;s51;;s54;;s56;s29s45;s40s41s42s58;d12;d13s24;s23d26;d25s26;s25s60;s29s32s35;s31s33s52;s19;s27s43;d27;d28;d29;;;s34s37;s36;s46s54;s53s56;s55s57;s20;s13s22;s21s67d72d73;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;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;s57;s58;s64;s67;s68;s75;/rC:-6.3233,5.7073,0;-5.1158,6.9532,0;-2.5986,-1.5136,0;-1.729,-3.0149,0;-7.0451,6.4069,0;-5.8376,7.6527,0;-8.4632,-1.8994,0;-3.4684,-2.0174,0;-2.5988,-3.5188,0;-8.4647,-2.8994,0;-6.7281,-1.897,0;1.8258,-.1969,0;-3.8859,3.8569,0;.868,-.5079,0;-5.3623,5.984,0;-1.7333,-2.0149,0;-6.8059,7.3831,0;-7.5993,-1.3956,0;-3.473,-3.0226,0;-7.5935,-3.4008,0;-6.7207,-2.9021,0;-4.6442,5.288,0;;-3.6596,5.4629,0;.868,-1.515,0;-.868,-1.5137,0;-9.2038,8.5011,0;-9.2334,13.0162,0;-10.1307,10.9681,0;-10.5374,8.409,0;-1.2805,5.293,0;-11.4427,9.7548,0;.3475,4.6932,0;-1.628,4.3498,0;-9.9219,9.1971,0;-11.4776,8.7538,0;0,3.75,0;-7.6022,-.3956,0;-3.2211,6.3616,0;-12.0501,13.2738,0;-12.1789,11.8654,0;-10.6417,13.145,0;-7.524,8.0791,0;0,1,0;-10.0019,12.3764,0;-8.295,12.6705,0;0,2,0;.7426,8.275,0;1.0884,9.2133,0;.3969,7.3366,0;.15,9.559,0;.0512,6.3983,0;-.7883,9.9047,0;-6.4184,11.979,0;-5.48,11.6333,0;-2.665,10.5962,0;-3.6033,10.9419,0;-10.7705,11.7366,0;-11.4103,12.5052,0;2.4178,-1.0115,0;-3.1907,4.578,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-10.4765,10.0297,0;-.2945,5.46,0;-4.9873,-3.8997,0;-8.2421,8.7751,0;-9.4475,7.5313,0;-9.4032,14.0017,0;-9.1453,11.1378,0;-6.3528,-4.2676,0;-5.3552,-2.5342,0;-.9895,3.5735,0;-13.2104,8.9987,0;-7.3567,12.3247,0;-1.7267,10.2505,0;-4.5417,11.2876,0;-7.595,-4.4008,0;-4.7882,4.2982,0;-5.854,-3.4009,0;-6.4444,5.2222,0;-4.6347,7.0894,0;-2.5986,-1.0136,0;-1.2953,-3.2637,0;-7.5255,6.2685,0;-5.7143,8.1373,0;-8.8966,-1.65,0;-3.9011,-1.7668,0;-2.5967,-4.0188,0;-8.8977,-3.1494,0;-6.2962,-1.6451,0;1.9803,.2786,0;-3.7991,3.3645,0;-10.7572,7.96,0;-10.1135,8.1438,0;-1.2776,5.793,0;-1.7725,5.3823,0;-11.5289,10.2473,0;-11.9415,9.7202,0;.7798,4.4419,0;.6697,5.0756,0;-2.0595,4.6024,0;-1.9524,3.9693,0;-9.5377,9.517,0;-11.5994,8.2689,0;.4922,3.6622,0;-7.1022,-.3942,0;-8.1022,-.397,0;-7.6036,.1044,0;-3.6705,6.5809,0;-3.0019,6.811,0;-2.7717,6.1424,0;-11.6658,13.5937,0;-12.4343,12.9539,0;-12.3699,13.6581,0;-12.4987,12.2497,0;-11.859,11.4811,0;-12.5631,11.5455,0;-10.3218,12.7607,0;-10.9616,13.5293,0;-10.2574,13.4649,0;-7.872,7.7201,0;-7.176,8.4381,0;.5,1,0;-.5,1,0;-10.3218,12.7607,0;-9.6821,11.9921,0;-8.4679,12.2013,0;-8.1222,13.1396,0;-.5,2,0;.5,2,0;.2735,8.4478,0;1.2118,8.1021,0;1.5575,9.0405,0;1.2612,9.6825,0;-.0722,7.5095,0;.8661,7.1638,0;.3229,10.0282,0;-.0228,9.0899,0;-.418,6.5711,0;.5204,6.2254,0;-.6155,10.3739,0;-.9612,9.4356,0;-6.5912,11.5099,0;-6.2455,12.4482,0;-5.3072,12.1025,0;-5.6529,11.1641,0;-2.4921,11.0653,0;-2.8379,10.127,0;-3.7762,10.4727,0;-3.4305,11.4111,0;-11.1548,11.4167,0;1.9803,-2.3018,0;-4.9866,-4.3997,0;-8.1202,9.26,0;-13.5186,8.605,0;
DuplicatesCHEMBL5197699_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197699_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197699_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197699_p0.sdf