CompChem-Database: details for selected entry

CHEMBL5187191_p7 (2529088)

FormulaC62H83N12O9S
MW1172.47
InChIKeyALUNGNVSILUROK-SPAYWOLJNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms167
Number_Heavy_Atoms84
Number_Rings7
Number_Bonds173
Rotat_Bonds38
Unbranched_Chain8
Chiral_Centers3
ONatoms21
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors11
Lipinski_HB_Donors7
Lipinski_HB_Acceptors21
Lipinski_Violations4
XLogP30
XLogP5.09
logP7.0604
PSA276.18
MR334.592
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-123.89245
PM7_Total_Energy_ev-13798.02177
PM7_Electronic_Energy_ev-233555.1888
PM7_Dipole_Debye17.14171
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.723
PM7_LUMO_Energy_ev-2.514
PM7_COSMO_Area_square_ang932.58
PM7_COSMO_Volue_cubic_ang1494.19
PM7_Electron_Affinity_ev2.514
PM7_Ionization_Energy_ev9.723
PM7_Energy_Gap_ev7.209
PM7_Global_Hardness_ev3.6045
PM7_Global_Softness_ev0.27743098904147595
PM7_Chemical_Potential_ev-6.1185
PM7_Electronigativity_ev6.1185
PM7_Back_Donation_Energy_ev-0.901125
PM7_Electrophilicity_ev5.19295911360799
OPENEYE_Name2-[~{N}-[7-[2-[2-[2-[[(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]-2-oxo-ethoxy]ethoxy]ethylamino]-7-oxo-heptyl]-5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILESc1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(CCCCCCC(=O)NCCOCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILESC=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CC[NH+](C)C)CCCCCCC(=O)NCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)OC
InChI1/C62H82N12O9S/c1-10-54(76)67-48-34-49(69-61-64-25-24-47(68-61)46-38-72(8)50-18-15-14-17-45(46)50)53(81-9)35-51(48)73(29-28-71(6)7)27-16-12-11-13-19-55(77)63-26-30-82-31-32-83-39-56(78)70-58(62(3,4)5)60(80)74-37-44(75)33-52(74)59(79)65-36-42-20-22-43(23-21-42)57-41(2)66-40-84-57/h10,14-15,17-18,20-25,34-35,38,40,44,52,58,75H,1,11-13,16,19,26-33,36-37,39H2,2-9H3,(H,63,77)(H,65,79)(H,67,76)(H,70,78)(H,64,68,69)/p+1/fC62H83N12O9S/h63,65,67,69-71H/q+1
InChI_3D1S/C62H82N12O9S/c1-10-54(76)67-48-34-49(69-61-64-25-24-47(68-61)46-38-72(8)50-18-15-14-17-45(46)50)53(81-9)35-51(48)73(29-28-71(6)7)27-16-12-11-13-19-55(77)63-26-30-82-31-32-83-39-56(78)70-58(62(3,4)5)60(80)74-37-44(75)33-52(74)59(79)65-36-42-20-22-43(23-21-42)57-41(2)66-40-84-57/h10,14-15,17-18,20-25,34-35,38,40,44,52,58,75H,1,11-13,16,19,26-33,36-37,39H2,2-9H3,(H,63,77)(H,65,79)(H,67,76)(H,70,78)(H,64,68,69)/p+1/t44-,52+,58-/m1/s1
AuxInfo1/1/N:28,39,40,41,42,44,45,43,46,29,51,52,50,1,2,53,3,8,48,6,7,4,5,9,12,57,54,56,55,58,60,59,35,10,11,47,36,13,49,14,26,18,16,38,15,17,24,20,21,19,22,37,23,30,33,34,25,61,31,32,27,62,71,63,70,64,69,65,68,72,74,66,73,67,80,75,78,79,76,77,81,83,82,84/E:(3,4,5)(6,7)(20,21)(22,23)/F:m/E:m/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d9;;;d3;s4d5;d13s15;s6d7;d8s15;d10;s10;d11s20;s11d21;s9s17;s16;d25;;;d28;s29;;;;;;;s31s35;s35s36;s26;;;;;;;;s18;s33;s34;s48;s50;s51;s52;s53;;s55;;s57;;s59;s32;s40s41s42s61;s12d27;d14s26;d24s27;s13s19s43;s32s36s37;s21s27;s20s30;s31s47;s33s57;s34s61;s22s54s55;s44s45s56;d30;d31;d32;d33;d34;s38;s23s46;s49s59;s58s60;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;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;s48;s48;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;s72;s80;s74;/rC:;0,1.0058,0;.868,-.4978,0;26.5634,-3.9065,0;24.8378,-3.7262,0;26.4589,-4.9063,0;24.7333,-4.7259,0;.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;26.5137,-.8468,0;1.736,-.0012,0;25.7524,-3.3215,0;2.6938,-.3125,0;25.5434,-5.3211,0;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;25.8563,-2.327,0;25.1107,-1.6605,0;4.292,-2.4247,0;1.9268,-6.3473,0;2.9049,-6.5553,0;3.5741,-5.8123,0;24.4221,-7.7175,0;22.9762,-10.7159,0;13.3513,-7.9057,0;21.4814,-10.5327,0;25.2401,-9.4554,0;24.7407,-10.9985,0;24.2402,-9.458,0;25.5496,-10.4079,0;24.1331,-1.8706,0;22.3479,-13.6493,0;23.5351,-12.8809,0;21.5795,-12.4621,0;3.0028,2.268,0;5.2378,-9.3362,0;3.8254,-9.408,0;8.2142,-3.2483,0;25.4394,-6.3156,0;12.3735,-7.6962,0;20.5036,-10.3233,0;11.3956,-7.4868,0;10.4178,-7.2774,0;9.44,-7.0679,0;8.4622,-6.8585,0;7.4844,-6.649,0;5.8362,-7.1817,0;5.166,-7.9238,0;14.6366,-9.0666,0;15.6145,-9.2761,0;18.5479,-9.9044,0;17.5701,-9.695,0;22.7668,-11.6937,0;22.5573,-12.6715,0;3.6239,-3.1754,0;25.5172,-.7453,0;3.9815,-1.4688,0;2.6938,1.3169,0;23.9277,-10.4083,0;5.2708,-2.6299,0;4.5522,-6.0203,0;25.3354,-7.3102,0;13.6588,-8.8572,0;21.7889,-11.4842,0;6.5065,-6.4396,0;4.4957,-8.6659,0;3.2652,-4.8612,0;23.6128,-7.1301,0;22.2341,-10.0456,0;14.0216,-7.1636,0;22.1517,-9.7906,0;26.4269,-11.922,0;7.2361,-3.0403,0;19.5258,-10.1138,0;16.5923,-9.4855,0;26.7238,-1.829,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;27.0198,-3.7022,0;24.4336,-3.4319,0;26.8645,-5.1988,0;24.2761,-4.9282,0;.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;26.8474,-.4744,0;1.5922,-6.7188,0;1.7723,-5.8718,0;3.0594,-7.0309,0;25.7291,-9.351,0;25.187,-8.9582,0;24.4065,-11.3704,0;25.0759,-11.3695,0;23.7513,-9.3533,0;26.0062,-10.2042,0;24.028,-1.3818,0;24.2381,-2.3595,0;23.6442,-1.9757,0;21.859,-13.5446,0;22.8368,-13.754,0;22.2432,-14.1382,0;23.4304,-13.3699,0;23.6399,-12.392,0;24.024,-12.9857,0;21.6842,-11.9732,0;21.4748,-12.951,0;21.0906,-12.3574,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;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;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;25.9367,-6.3676,0;24.9421,-6.2636,0;12.2687,-8.1851,0;12.4782,-7.2073,0;20.6083,-9.8344,0;20.3989,-10.8122,0;11.2909,-7.9757,0;11.5004,-6.9979,0;10.3131,-7.7663,0;10.5225,-6.7885,0;9.3353,-7.5568,0;9.5447,-6.579,0;8.3575,-7.3474,0;8.5669,-6.3696,0;7.3796,-7.138,0;7.5891,-6.1601,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.537,-8.259,0;4.7949,-7.5887,0;14.7414,-8.5777,0;14.5319,-9.5556,0;15.5097,-9.765,0;15.7192,-8.7872,0;18.4432,-10.3933,0;18.6527,-9.4155,0;17.6748,-9.2061,0;17.4654,-10.1839,0;23.2557,-11.7984,0;5.6043,-2.2574,0;4.7067,-6.4958,0;25.7401,-7.6039,0;13.3237,-9.2283,0;21.4538,-11.8553,0;26.9269,-11.9213,0;4.1246,-8.3308,0;
DuplicatesCHEMBL5187191_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187191_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187191_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187191_p7.sdf