CompChem-Database: details for selected entry

CHEMBL5199988_p7 (2542983)

FormulaC62H85N13O7S
MW1156.5
InChIKeyAUDHLQVDQXAEMW-FYJNQCIHNA-P
Entry_Date2023-10-01
Net_Charge2
Number_Atoms168
Number_Heavy_Atoms83
Number_Rings7
Number_Bonds174
Rotat_Bonds34
Unbranched_Chain5
Chiral_Centers3
ONatoms20
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors20
Lipinski_Violations4
XLogP30
XLogP5.21
logP5.4932
PSA253.37
MR336.67
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol123.46914
PM7_Total_Energy_ev-13413.12257
PM7_Electronic_Energy_ev-240494.7542
PM7_Dipole_Debye25.54119
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.67
PM7_LUMO_Energy_ev-5.394
PM7_COSMO_Area_square_ang857.32
PM7_COSMO_Volue_cubic_ang1500.25
PM7_Electron_Affinity_ev5.394
PM7_Ionization_Energy_ev11.67
PM7_Energy_Gap_ev6.276
PM7_Global_Hardness_ev3.138
PM7_Global_Softness_ev0.3186743148502231
PM7_Chemical_Potential_ev-8.532
PM7_Electronigativity_ev8.532
PM7_Back_Donation_Energy_ev-0.7845
PM7_Electrophilicity_ev11.598952198852773
OPENEYE_Name(~{R})-[(~{E})-4-[2-[2-(dimethylammonio)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-4-oxo-but-2-enyl]-[2-[[7-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-7-oxo-heptanoyl]-methyl-amino]ethyl]-methyl-ammonium
SMILESc1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=CC[NH+](C)CCN(C(=O)CCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)C
Canonical_SMILESCOc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)/C=C/C[N@H+](CCN(C(=O)CCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)C)C
InChI1/C62H83N13O7S/c1-41-57(83-40-65-41)43-25-23-42(24-26-43)37-64-59(80)52-34-44(76)38-75(52)60(81)58(62(2,3)4)69-55(78)20-13-12-14-22-56(79)73(9)33-31-71(7)29-17-21-54(77)66-48-35-49(53(82-11)36-51(48)72(8)32-30-70(5)6)68-61-63-28-27-47(67-61)46-39-74(10)50-19-16-15-18-45(46)50/h15-19,21,23-28,35-36,39-40,44,52,58,76H,12-14,20,22,29-34,37-38H2,1-11H3,(H,64,80)(H,66,77)(H,69,78)(H,63,67,68)/p+2/fC62H85N13O7S/h64,66,68-71H/q+2
InChI_3D1S/C62H83N13O7S/c1-41-57(83-40-65-41)43-25-23-42(24-26-43)37-64-59(80)52-34-44(76)38-75(52)60(81)58(62(2,3)4)69-55(78)20-13-12-14-22-56(79)73(9)33-31-71(7)29-17-21-54(77)66-48-35-49(53(82-11)36-51(48)72(8)32-30-70(5)6)68-61-63-28-27-47(67-61)46-39-74(10)50-19-16-15-18-45(46)50/h15-19,21,23-28,35-36,39-40,44,52,58,76H,12-14,20,22,29-34,37-38H2,1-11H3,(H,64,80)(H,66,77)(H,69,78)(H,63,67,68)/p+2/b21-17+/t44-,52+,58-/m1/s1
AuxInfo1/1/N:39,40,41,42,46,47,48,44,45,43,49,56,54,55,1,2,29,3,8,52,28,53,6,7,4,5,9,12,51,59,60,57,58,35,10,11,50,36,13,14,26,18,16,38,15,17,24,20,21,19,22,37,23,30,33,34,25,61,31,32,27,62,63,70,64,69,65,68,71,74,75,72,73,66,67,81,76,79,80,77,78,82,83/E:(2,3,4)(5,6)(23,24)(25,26)/F:m/E:m/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+N+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d9;;;d3;s4d5;d13s15;s6d7;d8s15;d10;s10;d11s20;s11d21;s9s17;s16;d25;;;w28;s28;;;;;;;s31s35;s35s36;s26;;;;;;;;;;;s18;s29;s33;s34;s52;s53;s54s55;;;s57;s58;s32;s40s41s42s61;s12d27;d14s26;d24s27;s13s19s43;s32s36s37;s21s27;s20s30;s31s50;s33s61;s22s44s57;s34s45s58;s46s47s59;s48s51s60;d30;d31;d32;d33;d34;s38;s23s49;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s68;s69;s70;s71;s81;s74;s75;/rC:;0,1.0058,0;.868,-.4978,0;-11.8359,-11.9272,0;-13.1279,-13.0853,0;-11.165,-12.6757,0;-12.4569,-13.8338,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;-14.8819,-10.5777,0;1.736,-.0012,0;-12.814,-12.1358,0;2.6938,-.3125,0;-11.4721,-13.6328,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;-13.4814,-11.3912,0;-13.2684,-10.4141,0;4.292,-2.4247,0;2.9049,-6.5553,0;1.9268,-6.3473,0;3.5741,-5.8123,0;-9.1586,-14.9164,0;-6.229,-16.4971,0;-5.1256,-15.4722,0;-1.1104,-11.0138,0;-8.8019,-16.8038,0;-7.4925,-17.7608,0;-7.9905,-16.2195,0;-8.494,-17.7568,0;-12.3532,-10.011,0;-3.9998,-18.5048,0;-5.4121,-18.5786,0;-4.0736,-17.0925,0;3.0028,2.268,0;7.4844,-6.649,0;-2.3974,-9.8547,0;5.2378,-9.3362,0;3.8254,-9.408,0;1.3314,-8.5027,0;8.2142,-3.2483,0;-10.8046,-14.3775,0;1.2576,-7.0904,0;-4.4564,-14.7291,0;-1.7796,-11.7568,0;-3.7872,-13.986,0;-2.4488,-12.4999,0;-3.118,-13.243,0;5.8362,-7.1817,0;-.7501,-9.3196,0;5.166,-7.9238,0;-.0808,-8.5765,0;-5.4859,-17.1664,0;-4.7429,-17.8356,0;3.6239,-3.1754,0;-14.1343,-9.9111,0;3.9815,-1.4688,0;2.6938,1.3169,0;-7.1801,-16.8061,0;5.2708,-2.6299,0;4.5522,-6.0203,0;-10.1372,-15.1221,0;-4.8167,-16.4233,0;6.5065,-6.4396,0;-1.4193,-10.0627,0;4.4957,-8.6659,0;.5884,-7.8335,0;3.2652,-4.8612,0;-8.8474,-13.966,0;-6.021,-15.519,0;-6.1038,-15.2642,0;-.1322,-11.2218,0;-8.3168,-19.4978,0;7.2361,-3.0403,0;-14.4761,-11.4965,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-11.681,-11.4518,0;-13.6173,-13.1874,0;-10.676,-12.5714,0;-12.6139,-14.3085,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;-15.3706,-10.4718,0;3.0594,-7.0309,0;1.7723,-5.8718,0;-9.2592,-17.006,0;-9.0505,-16.3699,0;-7.0037,-17.8661,0;-7.5464,-18.2579,0;-7.6558,-15.848,0;-8.9834,-17.8595,0;-12.5548,-9.5534,0;-12.1516,-10.4685,0;-11.8956,-9.8094,0;-3.6652,-18.1332,0;-4.3344,-18.8763,0;-3.6283,-18.8394,0;-5.0405,-18.9132,0;-5.7836,-18.244,0;-5.7467,-18.9502,0;-4.4452,-16.7579,0;-3.7021,-17.4271,0;-3.739,-16.721,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;-2.5014,-10.3437,0;-2.2934,-9.3656,0;-2.8865,-9.7506,0;5.5729,-8.9651,0;4.9026,-9.7072,0;5.6088,-9.6713,0;4.1964,-9.7432,0;3.4543,-9.0729,0;3.4902,-9.7791,0;1.666,-8.1311,0;.9968,-8.8742,0;1.703,-8.8373,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;-10.4323,-14.0437,0;-11.1769,-14.7112,0;.886,-6.7558,0;1.6291,-7.425,0;-4.828,-14.3945,0;-4.0849,-15.0637,0;-1.408,-12.0914,0;-2.1511,-11.4222,0;-4.1587,-13.6514,0;-3.4157,-14.3207,0;-2.0772,-12.8345,0;-2.8203,-12.1653,0;-3.4895,-12.9084,0;-2.7465,-13.5776,0;5.4652,-6.8466,0;6.2073,-7.5169,0;-.3785,-9.6542,0;-1.1216,-8.985,0;5.537,-8.259,0;4.7949,-7.5887,0;-.4524,-8.2419,0;.2907,-8.9111,0;-5.8205,-17.5379,0;5.6043,-2.2574,0;4.7067,-6.4958,0;-10.2927,-15.5973,0;-4.3277,-16.5273,0;-8.7222,-19.7904,0;4.1246,-8.3308,0;.2168,-7.4989,0;
DuplicatesCHEMBL5199988_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199988_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199988_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199988_p7.sdf