CompChem-Database: details for selected entry

CHEMBL5197699_p7 (2540601)

FormulaC59H77FN9O10S2
MW1155.43
InChIKeyFKOIPUXOWMCXMC-DPTPPMJTNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms158
Number_Heavy_Atoms81
Number_Rings8
Number_Bonds165
Rotat_Bonds33
Unbranched_Chain14
Chiral_Centers4
ONatoms19
HB_Donor5
HB_Acceptor10
OpenEye_HB_Donors5
OpenEye_HB_Acceptors14
Lipinski_HB_Donors5
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP6.51
logP9.4781
PSA278.21
MR317.895
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-180.3075
PM7_Total_Energy_ev-13726.47955
PM7_Electronic_Energy_ev-210169.69068
PM7_Dipole_Debye34.77981
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.958
PM7_LUMO_Energy_ev-3.806
PM7_COSMO_Area_square_ang967.75
PM7_COSMO_Volue_cubic_ang1447.4
PM7_Electron_Affinity_ev3.806
PM7_Ionization_Energy_ev9.958
PM7_Energy_Gap_ev6.152
PM7_Global_Hardness_ev3.076
PM7_Global_Softness_ev0.3250975292587776
PM7_Chemical_Potential_ev-6.882
PM7_Electronigativity_ev6.882
PM7_Back_Donation_Energy_ev-0.769
PM7_Electrophilicity_ev7.698622236671001
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-ium-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)COCCOCCOCCCCCC[NH+]4CCOC(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)COCCOCCOCCCCCC[N@H+]1CCO[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)/p+1/fC59H77FN9O10S2/h61,66,68H/q+1
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)/p+1/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:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s66;/rC:-10.6219,4.6266,0;-12.0203,3.5997,0;-2.5986,-1.5136,0;-1.729,-3.0149,0;-11.2169,5.4368,0;-12.6153,4.4099,0;-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;-9.12,1.9604,0;.868,-.5079,0;-11.0267,3.7122,0;-1.7333,-2.0149,0;-12.2166,5.3326,0;-7.5993,-1.3956,0;-3.473,-3.0226,0;-7.5935,-3.4008,0;-6.7207,-2.9021,0;-10.4348,2.9062,0;;-10.7418,1.9544,0;.868,-1.515,0;-.868,-1.5137,0;-12.9983,7.8602,0;-12.7181,12.9214,0;-13.9446,11.0517,0;-14.7725,8.5964,0;1.2805,5.293,0;-15.4406,10.0743,0;-.3475,4.6932,0;1.628,4.3498,0;-14.0342,9.2707,0;-15.642,9.0932,0;0,3.75,0;-7.6022,-.3956,0;-11.6918,1.6422,0;-15.4523,13.6453,0;-15.8143,12.2782,0;-14.0852,13.2834,0;-12.8085,6.1386,0;0,1,0;-13.5826,12.4188,0;-11.8506,12.424,0;0,2,0;-2.308,6.9522,0;-3.1755,7.4497,0;-1.4405,6.4548,0;-4.043,7.9471,0;-.573,5.9574,0;-4.9105,8.4445,0;-10.1156,11.4291,0;-9.248,10.9317,0;-6.6455,9.4394,0;-7.513,9.9368,0;-14.4471,11.9162,0;-14.9497,12.7808,0;2.4178,-1.0115,0;-9.9289,1.3697,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-14.442,10.1842,0;.2945,5.46,0;-4.9873,-3.8997,0;-13.4004,6.9446,0;-12.0044,7.9698,0;-12.721,13.9214,0;-12.9446,11.0547,0;-6.3528,-4.2676,0;-5.3552,-2.5342,0;.9895,3.5735,0;-17.3097,9.6238,0;-10.9831,11.9265,0;-5.778,8.9419,0;-8.3805,10.4342,0;-7.595,-4.4008,0;-9.4345,2.9143,0;-5.854,-3.4009,0;-10.1248,4.6807,0;-12.2207,3.1416,0;-2.5986,-1.0136,0;-1.2953,-3.2637,0;-11.0145,5.894,0;-13.1121,4.3536,0;-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;-8.644,1.8075,0;-15.0642,8.1903,0;-14.3988,8.2641,0;1.2776,5.793,0;1.7725,5.3823,0;-15.4433,10.5743,0;-15.9381,10.1235,0;-.7798,4.4419,0;-.6697,5.0756,0;2.0596,4.6024,0;1.9524,3.9693,0;-13.6019,9.5221,0;-15.843,8.6354,0;-.4922,3.6622,0;-7.1022,-.3942,0;-8.1022,-.397,0;-7.6036,.1044,0;-11.5357,1.1672,0;-11.8479,2.1172,0;-12.1668,1.4861,0;-15.02,13.8966,0;-15.8845,13.394,0;-15.7036,14.0776,0;-16.0655,12.7105,0;-15.563,11.8459,0;-16.2465,12.0269,0;-13.8339,12.8511,0;-14.3365,13.7156,0;-13.6529,13.5346,0;-12.4055,6.4345,0;-13.2115,5.8426,0;-.5,1,0;.5,1,0;-13.8339,12.8511,0;-13.3313,11.9865,0;-12.0993,11.9902,0;-11.6018,12.8577,0;.5,2,0;-.5,2,0;-2.0593,7.386,0;-2.5567,6.5185,0;-3.4242,7.0159,0;-2.9268,7.8834,0;-1.1918,6.8886,0;-1.6892,6.0211,0;-4.2917,7.5133,0;-3.7943,8.3808,0;-.3243,6.3911,0;-.8217,5.5236,0;-5.1592,8.0108,0;-4.6618,8.8783,0;-10.3643,10.9953,0;-9.8668,11.8628,0;-8.9993,11.3654,0;-9.4968,10.4979,0;-6.3968,9.8731,0;-6.8942,9.0056,0;-7.7618,9.5031,0;-7.2643,10.3706,0;-14.8794,11.665,0;1.9803,-2.3018,0;-4.9866,-4.3997,0;-13.8974,6.8898,0;-17.6792,9.287,0;.4632,5.9306,0;
DuplicatesCHEMBL5197699_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197699_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197699_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197699_p7.sdf