CompChem-Database: details for selected entry

CHEMBL5199592_p0_t1 (2542576)

FormulaC47H70N9O6
MW857.13
InChIKeyJCHRAPWYUDIDKR-WKAUUXJDNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms132
Number_Heavy_Atoms62
Number_Rings5
Number_Bonds136
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers6
ONatoms15
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors9
OpenEye_HB_Acceptors7
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.69
logP5.8001
PSA222.13
MR246.883
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-151.53021
PM7_Total_Energy_ev-10163.51691
PM7_Electronic_Energy_ev-137454.2187
PM7_Dipole_Debye4.67871
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.503
PM7_LUMO_Energy_ev-2.342
PM7_COSMO_Area_square_ang829.45
PM7_COSMO_Volue_cubic_ang1099.9
PM7_Electron_Affinity_ev2.342
PM7_Ionization_Energy_ev10.503
PM7_Energy_Gap_ev8.161
PM7_Global_Hardness_ev4.0805
PM7_Global_Softness_ev0.24506800637176818
PM7_Chemical_Potential_ev-6.4225
PM7_Electronigativity_ev6.4225
PM7_Back_Donation_Energy_ev-1.020125
PM7_Electrophilicity_ev5.054344596250459
OPENEYE_Name[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-3-methyl-1-(4-phenyl-1~{H}-benzimidazol-2-yl)butyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium
SMILESc1ccc(cc1)c2cccc3c2nc([nH]3)C(CC(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES[NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)c(ccc2)c1ccccc1)CC(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C
InChI1/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/p+1/fC47H70N9O6/h48-53,55H/q+1
InChI_3D1S/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/p+1/t35-,36-,37-,38-,39-,40-/m0/s1
AuxInfo1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,38,36,39,45,46,47,16,28,9,10,12,40,42,41,43,27,44,11,13,17,18,14,19,15,56,53,49,52,54,55,48,51,50,59,60,61,57,62,58/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;;s13s37;s15s38;s17s36;s18s39;s19;s30s31s37;s32s33s38;s34s35s44;s11d13;s12s13;s15s26s27;s14s44;s17s40;s16s41;s18s42;s19s43;s39;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s49;s51;s52;s53;s54;s55;s56;s56;s56;/rC:.8663,-4.5141,0;-.0009,-4.0161,0;1.7341,-4.0171,0;;-.0004,-3.0109,0;1.7346,-3.0119,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;8.3837,2.8627,0;9.8106,3.7726,0;11.815,5.4996,0;5.7859,-1.3695,0;7.6518,.1306,0;8.5177,1.3627,0;9.1871,-3.9278,0;8.4439,-4.5993,0;11.5124,1.8186,0;10.6445,1.3187,0;8.7803,-3.0128,0;7.5741,-4.0969,0;11.3029,2.7963,0;9.8993,1.9878,0;7.786,-3.1194,0;12.3172,6.3643,0;4.2856,2.4965,0;3.2857,1.4964,0;9.0855,6.5065,0;7.7186,6.1439,0;6.5177,2.3626,0;5.5177,1.3626,0;7.7859,-1.3694,0;4.2857,.4965,0;9.4481,5.1395,0;9.3839,-.8693,0;4.2858,-.5035,0;10.3128,4.6373,0;6.7859,-1.3694,0;8.5178,-.3693,0;7.5177,1.3627,0;4.2857,1.4965,0;8.5833,5.6417,0;6.5177,1.3626,0;2.6938,-1.3184,0;2.6938,.311,0;10.3084,2.9053,0;7.5177,2.3627,0;5.2858,-.5035,0;10.815,5.5021,0;6.7858,-.3694,0;9.0178,.4967,0;10.25,-1.3692,0;8.3836,3.8627,0;8.8106,3.7751,0;12.3128,4.6323,0;5.2859,-2.2355,0;7.6517,1.1306,0;9.0177,2.2288,0;.866,-5.0141,0;-.4337,-4.2665,0;2.1666,-4.268,0;-.4337,.2487,0;-.434,-2.7619,0;2.1685,-2.7634,0;-.4327,-1.2564,0;.868,1.0079,0;9.4813,-4.332,0;9.62,-3.6777,0;8.1501,-5.004,0;8.8158,-4.9335,0;11.7157,1.3618,0;11.9878,1.9734,0;10.2732,.9839,0;10.9383,.9141,0;9.2558,-2.8581,0;8.6757,-2.5238,0;7.099,-3.9411,0;7.37,-4.5534,0;11.8002,2.8484,0;11.3041,3.2963,0;9.6057,1.5831,0;7.2888,-3.0661,0;12.7496,6.1132,0;11.8848,6.6154,0;12.5683,6.7967,0;4.7856,2.4965,0;3.7856,2.4964,0;4.2856,2.9965,0;3.2857,.9964,0;3.2857,1.9964,0;2.7857,1.4964,0;9.5179,6.2554,0;8.6531,6.7576,0;9.3366,6.9389,0;7.9697,6.5763,0;7.4675,5.7115,0;7.2862,6.395,0;7.0177,2.3626,0;6.0177,2.3626,0;6.5177,2.8626,0;5.5177,1.8626,0;5.5178,.8626,0;5.0177,1.3625,0;7.7858,-.8694,0;8.2859,-1.3693,0;3.7857,.4964,0;4.7857,.4965,0;9.6992,5.5719,0;9.197,4.7072,0;9.1339,-1.3023,0;9.6339,-.4362,0;4.2858,-1.0035,0;10.7452,4.3862,0;6.7859,-1.8694,0;8.2679,-.8023,0;7.5178,.8627,0;4.7857,1.4965,0;8.3322,5.2093,0;6.5178,.8626,0;2.8483,.7865,0;7.0847,2.6126,0;5.5358,-.0705,0;10.5661,5.9357,0;6.3528,-.1194,0;9.5178,.4968,0;10.4999,-.9362,0;10,-1.8022,0;10.683,-1.6192,0;
DuplicatesCHEMBL5199592_p0_t1;CHEMBL5199592_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t1.sdf