CompChem-Database: details for selected entry

CHEMBL5191903_p0 (2534244)

FormulaC57H72N12O5S
MW1037.33
InChIKeyFAAGVFKOTMTQQG-ONSOPBKGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms75
Number_Rings11
Number_Bonds157
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers5
ONatoms17
HB_Donor5
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors10
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP5.63
logP8.2072
PSA247.4
MR306.004
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-45.15797
PM7_Total_Energy_ev-11859.99198
PM7_Electronic_Energy_ev-160373.56777
PM7_Dipole_Debye2.38183
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.416
PM7_LUMO_Energy_ev-0.769
PM7_COSMO_Area_square_ang982.8
PM7_COSMO_Volue_cubic_ang1257.97
PM7_Electron_Affinity_ev0.769
PM7_Ionization_Energy_ev8.416
PM7_Energy_Gap_ev7.647
PM7_Global_Hardness_ev3.8235
PM7_Global_Softness_ev0.2615404733882568
PM7_Chemical_Potential_ev-4.5925
PM7_Electronigativity_ev4.5925
PM7_Back_Donation_Energy_ev-0.955875
PM7_Electrophilicity_ev2.7580824179416763
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[7-[4-[2-[(1~{R},5~{S})-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-1-piperidyl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ncc(cn5)C6CCN(CC6)C7CCC8(CC7)CC(C8)C(=O)NC(C(=O)N9CC(CC9C(=O)NCc1ccc(cc1)c1c(ncs1)C)O)C(C)(C)C)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]1C[C@]2(C1)CC[C@H](CC2)N1CC[C@H](CC1)c1cnc(nc1)N1[C@@H]2CC[C@H]1CN(C2)c1cc(nnc1N)c1ccccc1O
InChI1/C57H72N12O5S/c1-34-49(75-33-62-34)37-11-9-35(10-12-37)27-59-53(73)47-23-43(70)32-68(47)54(74)50(56(2,3)4)63-52(72)38-25-57(26-38)19-15-40(16-20-57)66-21-17-36(18-22-66)39-28-60-55(61-29-39)69-41-13-14-42(69)31-67(30-41)46-24-45(64-65-51(46)58)44-7-5-6-8-48(44)71/h5-12,24,28-29,33,36,38,40-43,47,50,70-71H,13-23,25-27,30-32H2,1-4H3,(H2,58,65)(H,59,73)(H,63,72)/f/h59,63H,58H2
InChI_3D1S/C57H72N12O5S/c1-34-49(75-33-62-34)37-11-9-35(10-12-37)27-59-53(73)47-23-43(70)32-68(47)54(74)50(56(2,3)4)63-52(72)38-25-57(26-38)19-15-40(16-20-57)66-21-17-36(18-22-66)39-28-60-55(61-29-39)69-41-13-14-42(69)31-67(30-41)46-24-45(64-65-51(46)58)44-7-5-6-8-48(44)71/h5-12,24,28-29,33,36,38,40-43,47,50,70-71H,13-23,25-27,30-32H2,1-4H3,(H2,58,65)(H,59,73)(H,63,72)/t38-,40-,41-,42+,43-,47+,50-,57+/m1/s1
AuxInfo1/1/N:51,52,53,54,1,2,3,8,6,7,4,5,27,28,29,30,33,34,31,32,38,39,37,9,35,36,55,10,11,40,41,42,12,21,16,43,13,44,15,46,47,48,49,14,19,17,45,18,20,56,22,24,25,26,23,57,50,67,68,58,59,60,69,61,62,66,63,65,64,74,73,70,71,72,75/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(28,29)(30,31)(41,42)(60,61)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;d10s11;s6d7;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;;s29;s30;;;;;;s33;s34;;;;s15s33s34;s24s35s36;s25s37;s29s30;s27s40;s28s41;s37s42;s31s32s35s36;s21;;;;s16;s26;s52s53s54s56;s10d23;d11s23;d12s21;d19;d22s61;s17s40s41;s23s47s48;s26s42s45;s38s39s46;s22;s25s55;s24s56;d24;d25;d26;s18;s49;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s56;s67;s67;s68;s69;s73;s74;/rC:4.8806,3.2461,0;4.3844,4.1143,0;4.3818,2.3793,0;4.7678,-15.1041,0;6.0406,-16.2831,0;5.4509,-14.3666,0;6.7237,-15.5457,0;3.3792,4.1158,0;1.4988,.8653,0;2.3202,-1.0237,0;2.371,.7106,0;3.7064,-18.262,0;5.0661,-16.0586,0;3.3766,2.3808,0;2.848,-.1683,0;6.4324,-14.5837,0;1,-.0014,0;2.8702,3.249,0;2.5039,.8639,0;4.3866,-16.7922,0;3.394,-16.6706,0;1.4964,-.8695,0;.8438,-.1128,0;8.7104,-6.7052,0;7.496,-12.1612,0;8.7984,-9.0977,0;-2.4554,-.4956,0;-2.4504,.51,0;6.6282,-3.3361,0;8.3476,-3.0848,0;6.7737,-4.3312,0;8.493,-4.0798,0;5.5449,.1024,0;4.3944,-1.1962,0;7.1022,-5.5071,0;8.5093,-5.3014,0;9.3422,-11.6312,0;6.2973,-.5641,0;5.1468,-1.8628,0;-.5,-.866,0;-.5,.8716,0;10.1738,-10.2386,0;4.5973,-.217,0;7.9085,-6.1077,0;8.6852,-10.8773,0;7.412,-2.7106,0;-1.5056,-.866,0;-1.5056,.8716,0;10.2625,-11.2362,0;7.7029,-4.7005,0;2.9078,-15.7967,0;10.5908,-6.692,0;10.7952,-8.0914,0;9.1914,-6.8965,0;7.1119,-13.8501,0;9.3959,-8.2958,0;9.9933,-7.4939,0;1.3155,-1.0002,0;1.3715,.7426,0;2.9734,-17.5794,0;3.0102,-.0042,0;2.5015,-.8709,0;;-.9053,-.0567,0;9.1941,-10.0161,0;6.1021,-1.5501,0;.6172,-2.3826,0;7.7915,-13.1165,0;8.594,-7.6984,0;9.6288,-6.3094,0;6.5209,-11.9394,0;7.8052,-8.9812,0;1.8702,3.2505,0;11.9796,-10.8984,0;4.5837,-17.7728,0;5.3806,3.2453,0;4.6356,4.5466,0;4.6318,1.9463,0;4.2801,-14.9939,0;6.1877,-16.761,0;5.3018,-13.8894,0;7.211,-15.658,0;3.1311,4.5499,0;1.2488,1.2983,0;2.5587,-1.4632,0;2.6336,1.1361,0;3.6462,-18.7584,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;6.1538,-3.494,0;6.3896,-2.8967,0;8.4495,-2.5953,0;8.8473,-3.0999,0;6.6724,-4.8208,0;6.2739,-4.3165,0;8.9678,-3.9232,0;8.7293,-4.5205,0;5.3058,.5415,0;5.9361,.4138,0;4.1325,-1.6221,0;3.9297,-1.0118,0;6.8035,-5.9081,0;6.7012,-5.2084,0;8.8081,-4.9005,0;8.9103,-5.6002,0;9.5859,-12.0677,0;8.9332,-11.9188,0;6.558,-.1375,0;6.7631,-.7459,0;5.3834,-2.3033,0;4.7547,-2.173,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;10.2333,-9.7422,0;10.6737,-10.2463,0;4.5232,.2775,0;7.6098,-6.5087,0;8.2843,-10.5786,0;7.6745,-2.285,0;-1.598,-1.3574,0;-1.5965,1.3633,0;10.4102,-11.7139,0;2.4708,-16.0398,0;3.3447,-15.5536,0;2.6646,-15.3598,0;10.1898,-6.3933,0;10.9917,-6.9908,0;10.8895,-6.2911,0;11.0939,-7.6904,0;10.4965,-8.4923,0;11.1962,-8.3901,0;8.8927,-7.2974,0;9.4902,-6.4955,0;8.7905,-6.5977,0;6.7451,-13.5103,0;7.4787,-14.1899,0;9.7968,-8.5945,0;.866,-2.8163,0;.1172,-2.3812,0;8.2791,-13.2274,0;8.1348,-7.8962,0;1.6208,3.6838,0;12.3085,-11.275,0;
DuplicatesCHEMBL5191903_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191903_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191903_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191903_p0.sdf