CompChem-Database: details for selected entry

CHEMBL5199988_p0 (2542982)

FormulaC62H83N13O7S
MW1154.48
InChIKeyAUDHLQVDQXAEMW-AZXSZFPMNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms83
Number_Rings7
Number_Bonds172
Rotat_Bonds34
Unbranched_Chain5
Chiral_Centers3
ONatoms20
HB_Donor5
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors11
Lipinski_HB_Donors5
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP5.21
logP8.3274
PSA250.97
MR334.155
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-181.73261
PM7_Total_Energy_ev-13399.80215
PM7_Electronic_Energy_ev-237810.79468
PM7_Dipole_Debye5.17718
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.968
PM7_LUMO_Energy_ev-0.773
PM7_COSMO_Area_square_ang863.72
PM7_COSMO_Volue_cubic_ang1485.78
PM7_Electron_Affinity_ev0.773
PM7_Ionization_Energy_ev7.968
PM7_Energy_Gap_ev7.195
PM7_Global_Hardness_ev3.5975
PM7_Global_Softness_ev0.27797081306462823
PM7_Chemical_Potential_ev-4.3705
PM7_Electronigativity_ev4.3705
PM7_Back_Donation_Energy_ev-0.899375
PM7_Electrophilicity_ev2.654797810979847
OPENEYE_Name~{N}'-[2-[[(~{E})-4-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-4-oxo-but-2-enyl]-methyl-amino]ethyl]-~{N}-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]-~{N}'-methyl-heptanediamide
SMILESc1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=CCN(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(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)/C=C/CN(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)/f/h64,66,68-69H
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)/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:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;11.9188,-16.0938,0;12.6277,-17.6774,0;11.0014,-16.5045,0;11.7103,-18.0881,0;.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;15.2504,-16.1006,0;1.736,-.0012,0;12.7274,-16.6823,0;2.6938,-.3125,0;10.8924,-17.5037,0;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;13.6401,-16.2737,0;13.8431,-15.2945,0;4.292,-2.4247,0;2.9049,-6.5553,0;1.9268,-6.3473,0;3.5741,-5.8123,0;8.2568,-17.7347,0;4.9375,-17.9865,0;4.3467,-16.6013,0;2.4932,-10.8947,0;7.163,-19.3137,0;5.5774,-19.655,0;6.6595,-18.4497,0;6.4939,-20.0589,0;13.1712,-14.5539,0;2.0842,-18.9133,0;3.3442,-19.5554,0;2.7264,-17.6533,0;3.0028,2.268,0;6.0669,-7.8954,0;.8459,-11.4298,0;9.9782,-8.7331,0;10.3409,-7.0395,0;-.3898,-7.6254,0;8.2142,-3.2483,0;9.9797,-17.9123,0;1.2576,-7.0904,0;4.0378,-15.6502,0;2.8021,-11.8458,0;3.7289,-14.6991,0;3.1111,-12.7969,0;3.42,-13.748,0;7.715,-7.3627,0;1.2062,-9.7356,0;8.6928,-7.5721,0;.8973,-8.7845,0;3.9864,-18.2954,0;3.0353,-18.6044,0;3.6239,-3.1754,0;14.8387,-15.1874,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.6806,-18.6557,0;5.2708,-2.6299,0;4.5522,-6.0203,0;9.067,-18.3209,0;3.6775,-17.3444,0;6.7372,-7.1533,0;1.5151,-10.6867,0;9.6707,-7.7816,0;.5884,-7.8335,0;3.2652,-4.8612,0;8.3593,-16.74,0;5.1455,-17.0084,0;5.3248,-16.8093,0;3.1624,-10.1517,0;5.6235,-21.5771,0;7.2361,-3.0403,0;14.5058,-16.7747,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.9708,-15.5965,0;13.0333,-17.9698,0;10.5971,-16.2102,0;11.6605,-18.5856,0;.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;15.7399,-16.2027,0;3.0594,-7.0309,0;1.7723,-5.8718,0;7.4984,-19.6845,0;7.5666,-19.0185,0;5.088,-19.5523,0;5.4244,-20.131,0;6.505,-17.9742,0;6.8991,-20.3519,0;13.5415,-14.2179,0;12.8008,-14.8898,0;12.8352,-14.1835,0;1.9298,-18.4377,0;2.2387,-19.3888,0;1.6087,-19.0677,0;2.8687,-19.7099,0;3.8198,-19.401,0;3.4987,-20.031,0;3.2019,-17.4988,0;2.2509,-17.8077,0;2.5719,-17.1777,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.6958,-7.5602,0;6.4379,-8.2305,0;5.7318,-8.2664,0;.4744,-11.0952,0;1.2174,-11.7644,0;.5113,-11.8013,0;9.5024,-8.8869,0;10.454,-8.5793,0;10.132,-9.2089,0;10.712,-7.3746,0;9.9699,-6.7043,0;10.6761,-6.6684,0;-.4938,-8.1145,0;-.2858,-7.1364,0;-.8788,-7.5214,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;9.7754,-17.4559,0;10.184,-18.3687,0;1.6291,-7.425,0;.886,-6.7558,0;4.5133,-15.4957,0;3.5622,-15.8047,0;3.2777,-11.6914,0;2.3266,-12.0003,0;3.2533,-14.8536,0;4.2044,-14.5446,0;3.5866,-12.6425,0;2.6355,-12.9514,0;2.9444,-13.9025,0;3.8955,-13.5936,0;7.8197,-6.8738,0;7.6103,-7.8516,0;.7306,-9.8901,0;1.6817,-9.5812,0;8.5881,-8.061,0;8.7976,-7.0832,0;.4217,-8.939,0;1.3728,-8.6301,0;4.1409,-18.771,0;5.6043,-2.2574,0;4.7067,-6.4958,0;9.0157,-18.8182,0;3.1884,-17.2403,0;5.8748,-22.0093,0;
DuplicatesCHEMBL5199988_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199988_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199988_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199988_p0.sdf