CompChem-Database: details for selected entry

CHEMBL112416 (13613)

FormulaC48H60N10O6
MW873.07
InChIKeyWUCMTKQJCYDYPR-WLPRGGSLNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms64
Number_Rings6
Number_Bonds129
Rotat_Bonds27
Unbranched_Chain1
Chiral_Centers6
ONatoms16
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors8
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP5.24
logP6.2118
PSA220.7
MR246.02
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-168.2273
PM7_Total_Energy_ev-10340.00395
PM7_Electronic_Energy_ev-148009.70269
PM7_Dipole_Debye9.52413
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.982
PM7_LUMO_Energy_ev-0.588
PM7_COSMO_Area_square_ang727.31
PM7_COSMO_Volue_cubic_ang1104.55
PM7_Electron_Affinity_ev0.588
PM7_Ionization_Energy_ev8.982
PM7_Energy_Gap_ev8.394
PM7_Global_Hardness_ev4.197
PM7_Global_Softness_ev0.2382654276864427
PM7_Chemical_Potential_ev-4.785
PM7_Electronigativity_ev4.785
PM7_Back_Donation_Energy_ev-1.04925
PM7_Electrophilicity_ev2.7276894210150107
OPENEYE_Name(2~{R})-2-[[1~{H}-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-~{N}-[(1~{S},2~{R},3~{S},4~{S})-4-[[(2~{S})-2-[[1~{H}-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide
SMILESc1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3nc4ccccc4[nH]3)O)O)NC(=O)C(C(C)C)NC(=O)N(C)Cc5nc6ccccc6[nH]5
Canonical_SMILESO[C@H]([C@@H]([C@@H](NC(=O)[C@@H](C(C)C)NC(=O)N(Cc1nc2c([nH]1)cccc2)C)Cc1ccccc1)O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1nc2c([nH]1)cccc2)C)Cc1ccccc1
InChI1/C48H60N10O6/c1-29(2)41(55-47(63)57(5)27-39-49-33-21-13-14-22-34(33)50-39)45(61)53-37(25-31-17-9-7-10-18-31)43(59)44(60)38(26-32-19-11-8-12-20-32)54-46(62)42(30(3)4)56-48(64)58(6)28-40-51-35-23-15-16-24-36(35)52-40/h7-24,29-30,37-38,41-44,59-60H,25-28H2,1-6H3,(H,49,50)(H,51,52)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/f/h49,51,53-56H
InChI_3D1S/C48H60N10O6/c1-29(2)41(55-47(63)57(5)27-39-49-33-21-13-14-22-34(33)50-39)45(61)53-37(25-31-17-9-7-10-18-31)43(59)44(60)38(26-32-19-11-8-12-20-32)54-46(62)42(30(3)4)56-48(64)58(6)28-40-51-35-23-15-16-24-36(35)52-40/h7-24,29-30,37-38,41-44,59-60H,25-28H2,1-6H3,(H,49,50)(H,51,52)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t37-,38-,41-,42+,43-,44+/m0/s1
AuxInfo1/1/N:31,32,33,34,35,36,1,2,3,4,5,6,7,9,8,10,11,12,13,14,15,17,16,18,37,38,39,40,43,44,19,20,21,23,22,24,45,46,25,26,41,42,47,48,27,28,29,30,49,51,50,52,53,54,55,56,57,58,63,64,59,60,61,62/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)(5,6)/F:31,32,33,34,35,36,1,2,3,4,5,6,9,7,10,8,11,12,13,14,17,15,18,16,37,38,39,40,43,44,19,20,23,21,24,22,45,46,25,26,41,42,47,48,27,28,29,30,51,49,52,50,53,54,55,56,57,58,63,64,59,60,61,62/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,15)(14,16)(17,18,19,20)(21,23)(22,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,51)(50,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;d17s21;d18s22;;;;;;;;;;;;;s19;s20;s25;s26;s27;s28;s31s32s41;s33s34s42;s37;s38;s45;s46s47;s21d25;s22d26;s23s25;s24s26;s27s45;s28s46;s29s41;s30s42;s29s35s39;s30s36s40;d27;d28;d29;d30;s47;s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s51;s52;s53;s54;s55;s56;s63;s64;/rC:12.6388,5.2079,0;7.129,-4.3367,0;11.6388,5.2107,0;13.1414,4.3433,0;8.129,-4.3396,0;6.6264,-3.4721,0;;19.0178,.8711,0;0,1.0058,0;19.0178,-.1347,0;11.1362,4.3402,0;12.6388,3.4728,0;8.6315,-3.469,0;7.1289,-2.6016,0;.868,-.4979,0;18.1498,1.369,0;.868,1.5137,0;18.1498,-.6426,0;11.6337,3.4668,0;8.1341,-2.5956,0;1.736,-.0013,0;17.2818,.8724,0;1.736,1.0058,0;17.2818,-.1347,0;3.2858,.5022,0;15.732,.3689,0;8.9018,1.7346,0;10.866,-.8634,0;6.5357,1.3684,0;13.232,-.4972,0;7.6696,3.6005,0;6.3036,3.2344,0;12.0982,-2.7293,0;13.4642,-2.3632,0;6.5358,-.3636,0;13.2319,1.2348,0;11.1338,2.6007,0;8.634,-1.7295,0;5.0358,.5023,0;14.732,.3689,0;8.0357,2.2345,0;11.7321,-1.3633,0;7.1696,2.7345,0;12.5981,-1.8633,0;10.6338,1.7347,0;9.134,-.8635,0;10.1339,.8686,0;9.6339,.0026,0;2.6938,-.3126,0;16.324,1.1837,0;2.6938,1.3168,0;16.324,-.4457,0;9.7677,2.2346,0;10,-1.3634,0;7.5357,1.3685,0;12.232,-.4973,0;6.0358,.5024,0;13.732,.3688,0;8.9018,.7346,0;10.8659,.1366,0;6.0357,2.2344,0;13.7321,-1.3632,0;10.9999,.3687,0;8.7679,.5025,0;12.8888,5.6409,0;6.879,-4.7697,0;11.3894,5.6441,0;13.6414,4.3441,0;8.3784,-4.7729,0;6.1264,-3.4729,0;-.4327,-.2506,0;19.4504,1.1218,0;-.4337,1.2545,0;19.4515,-.3834,0;10.6362,4.3416,0;12.8901,3.0405,0;9.1315,-3.4704,0;6.8776,-2.1693,0;.8677,-.9979,0;18.15,1.869,0;.868,2.0137,0;18.1498,-1.1426,0;8.1026,3.3506,0;7.2366,3.8505,0;7.9196,4.0336,0;6.5536,3.6675,0;6.0536,2.8014,0;5.8706,3.4844,0;11.6651,-2.4794,0;12.5312,-2.9793,0;11.8482,-3.1624,0;13.2142,-2.7963,0;13.7141,-1.9302,0;13.8972,-2.6132,0;6.9688,-.1136,0;6.1029,-.6137,0;6.7859,-.7966,0;12.7989,.9848,0;13.6649,1.4849,0;12.9819,1.6678,0;10.7007,2.8507,0;11.5668,2.3508,0;9.067,-1.9795,0;8.201,-1.4796,0;5.0358,1.0023,0;5.0358,.0023,0;14.732,-.1311,0;14.7319,.8689,0;8.2857,2.6676,0;11.4821,-1.7964,0;6.9197,2.3014,0;12.8481,-1.4303,0;11.0668,1.4847,0;8.7009,-.6135,0;9.7008,1.1186,0;10.0669,-.2474,0;2.8483,1.7923,0;16.1694,-.9212,0;9.7677,2.7346,0;10,-1.8634,0;7.7858,.9355,0;11.982,-.0643,0;11.4329,.6187,0;8.3349,.2525,0;
DuplicatesCHEMBL112416;CHEMBL113355;CHEMBL333600
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112416.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112416.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112416.sdf