CompChem-Database: details for selected entry

CHEMBL5191903_p7 (2534245)

FormulaC57H73N12O5S
MW1038.34
InChIKeyFAAGVFKOTMTQQG-GYNZXVPANA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms148
Number_Heavy_Atoms75
Number_Rings11
Number_Bonds158
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers5
ONatoms17
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations4
XLogP30
XLogP5.63
logP8.4214
PSA248.6
MR306.966
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol89.955
PM7_Total_Energy_ev-11867.52171
PM7_Electronic_Energy_ev-164463.21402
PM7_Dipole_Debye2.92381
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.799
PM7_LUMO_Energy_ev-3.354
PM7_COSMO_Area_square_ang974.17
PM7_COSMO_Volue_cubic_ang1266.1
PM7_Electron_Affinity_ev3.354
PM7_Ionization_Energy_ev9.799
PM7_Energy_Gap_ev6.445
PM7_Global_Hardness_ev3.2225
PM7_Global_Softness_ev0.3103180760279286
PM7_Chemical_Potential_ev-6.5765
PM7_Electronigativity_ev6.5765
PM7_Back_Donation_Energy_ev-0.805625
PM7_Electrophilicity_ev6.710683048875097
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]piperidin-1-ium-1-yl]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)C6CC[NH+](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)[N@@H+]1CC[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)/p+1/fC57H73N12O5S/h59,63,66H,58H2/q+1
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)/p+1/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:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s66;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;13.5834,3.6895,0;11.8724,3.4018,0;13.7501,2.6983,0;12.0391,2.4105,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;11.7311,6.4587,0;12.6454,4.0363,0;4.1266,2.3797,0;2.848,-.1683,0;12.9788,2.0537,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;12.4796,5.0224,0;13.1821,5.7341,0;2.2464,-.8705,0;.8438,-.1128,0;12.1669,-3.7673,0;14.2475,-.268,0;13.6562,-3.5439,0;-2.4554,-.4956,0;-2.4504,.51,0;7.6552,-2.577,0;8.8082,-1.2771,0;8.4075,-3.2443,0;9.5605,-1.9444,0;5.5449,.1024,0;4.3944,-1.1962,0;9.4164,-3.932,0;10.36,-2.8681,0;15.5005,-1.7239,0;6.2973,-.5641,0;5.1468,-1.8628,0;-.5,-.866,0;-.5,.8716,0;15.432,-3.3443,0;4.5973,-.217,0;10.42,-3.8718,0;14.5377,-1.9938,0;7.8516,-1.5937,0;-1.5056,-.866,0;-1.5056,.8716,0;16.0534,-2.5589,0;9.3561,-2.9281,0;14.171,5.5854,0;13.8354,-6.5386,0;14.7739,-5.4806,0;12.7775,-5.6001,0;13.1447,1.0676,0;13.716,-4.5421,0;13.7757,-5.5404,0;1.3155,-1.0002,0;1.3715,.7426,0;12.7193,6.6222,0;3.7602,-.0052,0;3.2515,-.8719,0;;-.9053,-.0567,0;14.4908,-2.9931,0;6.1021,-1.5501,0;1.3672,-2.3836,0;13.3105,.0814,0;12.7177,-4.6019,0;12.6143,-2.8729,0;15.0186,.3687,0;12.7619,-3.0965,0;2.6202,3.2494,0;17.3039,-3.7832,0;11.5827,5.4653,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;13.9685,4.0084,0;11.4042,3.5772,0;14.2191,2.5249,0;11.6527,2.0933,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;11.3748,6.8095,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;7.3941,-3.0035,0;7.1896,-2.3947,0;8.5707,-.8371,0;9.2001,-.9666,0;8.6455,-3.684,0;8.0158,-3.5551,0;9.8227,-1.5186,0;10.0251,-2.1291,0;5.3058,.5415,0;5.9361,.4138,0;4.1325,-1.6221,0;3.9297,-1.0118,0;9.4463,-4.4311,0;8.9173,-3.9619,0;10.3302,-2.369,0;10.8591,-2.8382,0;15.9438,-1.4925,0;15.3163,-1.259,0;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;15.2095,-3.7921,0;15.8542,-3.6122,0;4.5232,.2775,0;10.4499,-4.3709,0;14.0386,-2.0237,0;7.7781,-1.0991,0;-1.598,-1.3574,0;-1.5965,1.3633,0;16.4389,-2.2404,0;14.2453,6.0799,0;14.0966,5.091,0;14.6654,5.5111,0;13.3363,-6.5684,0;14.3345,-6.5087,0;13.8653,-7.0377,0;14.744,-4.9815,0;14.8038,-5.9797,0;15.273,-5.4508,0;12.8073,-6.0992,0;12.7476,-5.101,0;12.2784,-5.63,0;13.6378,1.1505,0;12.6516,.9846,0;14.2151,-4.5123,0;1.616,-2.8173,0;.8672,-2.3823,0;12.925,-.2369,0;12.494,-5.049,0;2.3708,3.6828,0;17.7854,-3.6487,0;6.1747,-2.0448,0;
DuplicatesCHEMBL5191903_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191903_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191903_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191903_p7.sdf