CompChem-Database: details for selected entry

CHEMBL5191971_p0 (2534325)

FormulaC59H74N14O8S
MW1139.38
InChIKeyHTDTVBXASZKIHM-LYZBVYINNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds164
Rotat_Bonds30
Unbranched_Chain8
Chiral_Centers4
ONatoms22
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors13
Lipinski_HB_Donors6
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP2.73
logP6.3728
PSA281.88
MR328.872
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-140.24295
PM7_Total_Energy_ev-13389.45489
PM7_Electronic_Energy_ev-220609.67635
PM7_Dipole_Debye9.40881
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.513
PM7_LUMO_Energy_ev-0.821
PM7_COSMO_Area_square_ang896.28
PM7_COSMO_Volue_cubic_ang1400.6
PM7_Electron_Affinity_ev0.821
PM7_Ionization_Energy_ev7.513
PM7_Energy_Gap_ev6.692
PM7_Global_Hardness_ev3.346
PM7_Global_Softness_ev0.2988643156007173
PM7_Chemical_Potential_ev-4.167
PM7_Electronigativity_ev4.167
PM7_Back_Donation_Energy_ev-0.8365
PM7_Electrophilicity_ev2.5947234010759117
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-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)N6CCN(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)N1CCN(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)/f/h60-61,64-65,67H
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)/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:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-14.4228,12.7785,0;-15.8257,13.7994,0;-15.0142,11.9657,0;-16.4171,12.9866,0;-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;;-13.741,16.0396,0;-14.8315,13.6912,0;-16.0144,12.0656,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;-14.2432,14.4998,0;-13.2431,14.4961,0;.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;-16.7851,9.5346,0;-17.7174,6.339,0;-8.685,1.9856,0;-16.4841,5.4747,0;2.6095,-5.2086,0;2.9806,-4.2799,0;-18.556,8.7907,0;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;-19.2176,7.3099,0;-17.8147,8.1196,0;2.3665,-3.4907,0;-19.4234,8.2901,0;-12.6573,13.6856,0;-19.2137,3.7388,0;-17.8482,4.1068,0;-19.5817,5.1044,0;-16.6028,11.2571,0;-7.8183,1.4869,0;-15.6174,4.9759,0;-10.417,1.9832,0;-11.2838,2.482,0;-13.8839,3.9784,0;-13.0172,3.4796,0;-18.2162,5.4723,0;-18.7149,4.6056,0;-.868,-.5079,0;-12.9326,15.4481,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;.99,-4.5616,0;-18.2186,7.2043,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-17.1911,10.4485,0;-9.5503,1.4844,0;-17.3494,4.9735,0;-.6165,-3.9142,0;-15.7906,9.4294,0;-16.7174,6.3404,0;-8.6864,2.9856,0;-16.4855,6.4747,0;-21.0887,7.7522,0;-14.7507,4.4771,0;-12.1505,2.9808,0;-14.5545,15.4504,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-13.9255,12.7266,0;-16.0281,14.2566,0;-14.8098,11.5094,0;-16.9142,13.0407,0;-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;-13.7397,16.5396,0;-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;-18.8495,9.1955,0;-18.1838,9.1246,0;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;-19.2182,6.8099,0;-19.715,7.2585,0;-17.3814,7.8702,0;2.8082,-3.2564,0;-19.6263,8.747,0;-12.2521,13.9785,0;-13.0626,13.3927,0;-12.3644,13.2804,0;-19.6471,3.9882,0;-18.7804,3.4895,0;-19.4631,3.3055,0;-18.0976,3.6734,0;-17.5988,4.5401,0;-17.4149,3.8574,0;-19.3323,5.5377,0;-19.8311,4.671,0;-20.015,5.3537,0;-16.1985,10.9629,0;-17.0071,11.5512,0;-7.5689,1.9202,0;-8.0676,1.0535,0;-15.368,5.4093,0;-15.8668,4.5426,0;-10.1676,2.4166,0;-10.6664,1.5499,0;-11.5331,2.0486,0;-11.0344,2.9154,0;-14.1333,3.545,0;-13.6345,4.4117,0;-12.7678,3.9129,0;-13.2666,3.0462,0;-18.6495,5.7217,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;-17.6884,10.5011,0;-9.5496,.9844,0;-17.3487,4.4735,0;-21.4596,8.0874,0;
DuplicatesCHEMBL5191971_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191971_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191971_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191971_p0.sdf