CompChem-Database: details for selected entry

CHEMBL5191971_p7 (2534326)

FormulaC59H75N14O8S
MW1140.39
InChIKeyHTDTVBXASZKIHM-IFRLPCJMNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms157
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds165
Rotat_Bonds30
Unbranched_Chain8
Chiral_Centers4
ONatoms22
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors12
Lipinski_HB_Donors7
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP2.73
logP6.587
PSA283.08
MR329.835
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol4.99551
PM7_Total_Energy_ev-13396.77036
PM7_Electronic_Energy_ev-219602.13448
PM7_Dipole_Debye19.96497
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.522
PM7_LUMO_Energy_ev-3.337
PM7_COSMO_Area_square_ang914.58
PM7_COSMO_Volue_cubic_ang1406.35
PM7_Electron_Affinity_ev3.337
PM7_Ionization_Energy_ev9.522
PM7_Energy_Gap_ev6.185
PM7_Global_Hardness_ev3.0925
PM7_Global_Softness_ev0.32336297493936944
PM7_Chemical_Potential_ev-6.4295
PM7_Electronigativity_ev6.4295
PM7_Back_Donation_Energy_ev-0.773125
PM7_Electrophilicity_ev6.68366535974131
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[[2-[4-[4-[[8-anilino-9-[(3~{S})-1-prop-2-enoyl-3-piperidyl]purin-2-yl]amino]phenyl]piperazin-1-ium-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)Nc2nc3cnc(nc3n2C4CCCN(C4)C(=O)C=C)Nc5ccc(cc5)N6CC[NH+](CC6)CC(=O)NCCOCCOCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILESC=CC(=O)N1CCC[C@@H](C1)n1c(Nc2ccccc2)nc2c1nc(nc2)Nc1ccc(cc1)N1CC[N@H+](CC1)CC(=O)NCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C59H74N14O8S/c1-6-51(77)71-23-10-13-45(34-71)73-54-47(66-58(73)65-42-11-8-7-9-12-42)33-62-57(68-54)64-43-18-20-44(21-19-43)70-26-24-69(25-27-70)36-49(75)60-22-28-80-29-30-81-37-50(76)67-53(59(3,4)5)56(79)72-35-46(74)31-48(72)55(78)61-32-40-14-16-41(17-15-40)52-39(2)63-38-82-52/h6-9,11-12,14-21,33,38,45-46,48,53,74H,1,10,13,22-32,34-37H2,2-5H3,(H,60,75)(H,61,78)(H,65,66)(H,67,76)(H,62,64,68)/p+1/fC59H75N14O8S/h60-61,64-65,67,69H/q+1
InChI_3D1S/C59H74N14O8S/c1-6-51(77)71-23-10-13-45(34-71)73-54-47(66-58(73)65-42-11-8-7-9-12-42)33-62-57(68-54)64-43-18-20-44(21-19-43)70-26-24-69(25-27-70)36-49(75)60-22-28-80-29-30-81-37-50(76)67-53(59(3,4)5)56(79)72-35-46(74)31-48(72)55(78)61-32-40-14-16-41(17-15-40)52-39(2)63-38-82-52/h6-9,11-12,14-21,33,38,45-46,48,53,74H,1,10,13,22-32,34-37H2,2-5H3,(H,60,75)(H,61,78)(H,65,66)(H,67,76)(H,62,64,68)/p+1/t45-,46+,48-,53+/m0/s1
AuxInfo1/1/N:27,47,48,49,50,28,1,2,3,34,10,11,35,6,7,4,5,12,13,8,9,54,37,40,41,38,39,55,57,56,36,51,14,42,43,52,53,15,23,17,16,21,20,19,45,46,18,44,32,33,29,22,58,24,30,31,25,26,59,72,71,60,61,69,70,62,73,63,68,65,66,67,64,79,77,78,74,75,76,81,80,82/E:(3,4,5)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(24,25)(26,27)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;;;s4d5;s6d7;d14;s8d9;s12d13;d10s11;s16;d22;s18;;;;d27;s28;;;;;;s34;;s34;;;s38;s39;;;s30s36;s35s42;s36s43;s23;;;;s17;s32;s33;;s54;;s56;s31;s48s49s50s58;s14d25;d15s23;s18d26;d24s25;s24s26s45;s19s38s39;s29s37s42;s31s43s44;s40s41s52;s20s25;s21s26;s30s51;s32s54;s33s58;d29;d30;d31;d32;d33;s46;s53s56;s55s57;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s69;s70;s71;s72;s73;s79;s68;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-21.0029,5.0591,0;-19.2722,5.1822,0;-20.9315,4.0565,0;-19.2009,4.1796,0;-3.4786,-.0096,0;-4.344,-1.5134,0;3.4203,.728,0;4.9229,-.1394,0;-2.6074,-.511,0;-3.4728,-2.0148,0;;-19.8545,8.1865,0;-20.1728,5.6169,0;-20.0302,3.6116,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;-20.2438,6.6144,0;-21.0941,7.1407,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;-20.7167,1.0564,0;-19.3709,-1.9882,0;-9.6581,.5015,0;-17.8708,-1.8547,0;2.6095,-5.2086,0;2.9806,-4.2799,0;-21.5918,-.6534,0;1.6143,-5.3494,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;1.3712,-3.6315,0;-21.1438,-2.2123,0;-20.5925,-.6891,0;2.3665,-3.4907,0;-21.9326,-1.5951,0;-22.0202,6.7634,0;-18.8401,-4.9409,0;-20.0013,-4.1336,0;-18.0328,-3.7797,0;-19.9592,2.6141,0;-8.6739,.6785,0;-16.8866,-1.6778,0;-10.9813,-.6162,0;-11.9655,-.7931,0;-14.9182,-1.3239,0;-13.9339,-1.147,0;-19.194,-2.9724,0;-19.017,-3.9567,0;-.868,-.5079,0;-20.8534,8.1128,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;.99,-4.5616,0;-20.3117,-1.6493,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-19.8883,1.6166,0;-9.997,-.4393,0;-18.2097,-2.7955,0;-.6165,-3.9142,0;-21.616,1.4937,0;-18.607,-1.3429,0;-10.3035,1.2654,0;-18.5162,-1.0908,0;-22.8597,-3.0794,0;-15.9024,-1.5008,0;-12.9497,-.9701,0;-19.4764,7.2559,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-21.4522,5.2784,0;-18.8584,5.4629,0;-21.3465,3.7776,0;-18.7506,3.9622,0;-3.48,.4904,0;-4.777,-1.7634,0;2.9203,.7295,0;5.1742,-.5717,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;0,.5,0;-19.5907,8.6113,0;-1.5509,-6.233,0;-1.6722,-5.3755,0;-.0657,-6.0229,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;-22.077,-.5329,0;-21.5222,-.1583,0;1.7701,-5.8245,0;1.1739,-5.5863,0;-5.7505,-.9002,0;-6.3937,-.902,0;-5.0371,1.4553,0;-4.7155,.8984,0;-7.1138,-.4873,0;-7.4372,.0674,0;-6.3995,1.8705,0;-5.7574,1.8696,0;.8825,-3.5261,0;1.3892,-3.1318,0;-20.8221,-2.595,0;-21.4911,-2.5719,0;-20.1004,-.6007,0;2.8082,-3.2564,0;-22.3822,-1.3764,0;-22.2088,7.2265,0;-21.8315,6.3004,0;-22.4832,6.5748,0;-18.348,-4.8524,0;-19.3322,-5.0294,0;-18.7516,-5.433,0;-19.9128,-4.6257,0;-20.0897,-3.6415,0;-20.4934,-4.2221,0;-18.1213,-3.2876,0;-17.9443,-4.2719,0;-17.5407,-3.6913,0;-20.458,2.5786,0;-19.4605,2.6496,0;-8.7624,1.1706,0;-8.5855,.1863,0;-16.9751,-1.1857,0;-16.7981,-2.1699,0;-11.0697,-.1241,0;-10.8928,-1.1083,0;-11.877,-1.2853,0;-12.0539,-.301,0;-14.8297,-1.816,0;-15.0066,-.8318,0;-14.0224,-.6549,0;-13.8455,-1.6391,0;-19.6861,-3.0609,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;-19.4386,1.398,0;-9.6744,-.8212,0;-17.8871,-3.1775,0;-23.3594,-3.0621,0;-7.1223,1.458,0;
DuplicatesCHEMBL5191971_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191971_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191971_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191971_p7.sdf