CompChem-Database: details for selected entry

CHEMBL106991_p0 (7423)

FormulaC46H66N8O10S2
MW955.2
InChIKeyVMKIRLPDTOOXPM-ZUMSBZIONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms66
Number_Rings4
Number_Bonds135
Rotat_Bonds29
Unbranched_Chain4
Chiral_Centers6
ONatoms18
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors8
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP3.52
logP4.212
PSA301.86
MR259.646
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-460.40821
PM7_Total_Energy_ev-11341.29851
PM7_Electronic_Energy_ev-171279.83698
PM7_Dipole_Debye5.49914
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.904
PM7_LUMO_Energy_ev-0.639
PM7_COSMO_Area_square_ang727.34
PM7_COSMO_Volue_cubic_ang1211.77
PM7_Electron_Affinity_ev0.639
PM7_Ionization_Energy_ev8.904
PM7_Energy_Gap_ev8.265
PM7_Global_Hardness_ev4.1325
PM7_Global_Softness_ev0.24198427102238354
PM7_Chemical_Potential_ev-4.7715
PM7_Electronigativity_ev4.7715
PM7_Back_Donation_Energy_ev-1.033125
PM7_Electrophilicity_ev2.754653629764065
OPENEYE_Name~{tert}-butyl 2-[[(2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-[(2-~{tert}-butoxy-2-oxo-ethyl)amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetate
SMILESc1ccc(cc1)CC(=O)NC(C(=O)NCC(=O)OC(C)(C)C)C2NC(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC(N3)C(C(=O)NCC(=O)OC(C)(C)C)NC(=O)Cc4ccccc4)(C)C
Canonical_SMILESO=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC(=O)OC(C)(C)C)NC(=O)Cc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)Cc1ccccc1
InChI1/C46H66N8O10S2/c1-43(2,3)63-31(57)25-49-37(59)33(51-29(55)23-27-17-13-11-14-18-27)41-53-35(45(7,8)65-41)39(61)47-21-22-48-40(62)36-46(9,10)66-42(54-36)34(38(60)50-26-32(58)64-44(4,5)6)52-30(56)24-28-19-15-12-16-20-28/h11-20,33-36,41-42,53-54H,21-26H2,1-10H3,(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/f/h47-52H
InChI_3D1S/C46H66N8O10S2/c1-43(2,3)63-31(57)25-49-37(59)33(51-29(55)23-27-17-13-11-14-18-27)41-53-35(45(7,8)65-41)39(61)47-21-22-48-40(62)36-46(9,10)66-42(54-36)34(38(60)50-26-32(58)64-44(4,5)6)52-30(56)24-28-19-15-12-16-20-28/h11-20,33-36,41-42,53-54H,21-26H2,1-10H3,(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/t33-,34-,35+,36+,41-,42-/m1/s1
AuxInfo1/1/N:31,32,33,34,35,36,27,28,29,30,1,2,3,4,5,6,7,8,9,10,41,42,37,38,39,40,11,12,15,16,19,20,43,44,21,22,17,18,13,14,23,24,45,46,25,26,49,50,51,52,53,54,47,48,57,58,61,62,59,60,55,56,63,64,65,66/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)(65,66)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;s14;;;s21;s22;s25;s25;s26;s26;;;;;;;s11s15;s12s16;s19;s20;;s41;s17s23;s18s24;s31s32s33;s34s35s36;s21s23;s22s24;s13s41;s14s42;s17s39;s18s40;s15s43;s16s44;d13;d14;d15;d16;d17;d18;d19;d20;s19s45;s20s46;s23s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;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;s41;s42;s42;s43;s44;s47;s48;s49;s50;s51;s52;s53;s54;/rC:3.8244,7.0206,0;-10.6639,-5.8932,0;4.3261,6.1555,0;2.8244,7.0245,0;-9.9975,-6.6389,0;-10.3569,-4.9415,0;3.8226,5.2854,0;2.3209,6.1544,0;-9.0141,-6.4306,0;-9.3735,-4.7333,0;2.8175,5.2805,0;-8.6971,-5.4768,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;-6.7405,-5.0624,0;2.6795,1.3165,0;-4.8865,-6.5772,0;4.4095,-.6852,0;-5.2158,-9.2024,0;;-2.8026,-4.4394,0;1.3131,.9519,0;-4.1153,-5.3917,0;-.3065,.9519,0;-3.6121,-3.8523,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.4397,-2.5531,0;-4.779,-2.5481,0;7.0071,-1.1878,0;5.6407,-1.5525,0;6.6425,.1786,0;-5.5451,-11.8276,0;-6.7306,-11.0564,0;-4.774,-10.6421,0;2.3166,4.415,0;-7.7188,-5.2696,0;3.544,-.1843,0;-5.423,-8.2241,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;-5.0936,-5.5989,0;6.1416,-.6869,0;-5.7523,-10.8493,0;1.0014,0,0;-3.1137,-5.3912,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.6785,.3165,0;-5.6301,-7.2458,0;2.3148,2.6829,0;-6.0719,-5.8061,0;1.0168,-1.4022,0;-1.1008,-6.1472,0;.8157,3.5505,0;-6.4308,-4.1116,0;3.546,1.8157,0;-3.9356,-6.887,0;4.4085,-1.6852,0;-4.265,-9.5121,0;5.2761,-.1861,0;-5.9594,-9.871,0;.5007,1.5426,0;-4.4244,-4.436,0;4.0749,7.4533,0;-11.153,-5.9968,0;4.8261,6.1557,0;2.5755,7.4581,0;-10.153,-7.114,0;-10.6917,-4.5702,0;4.0734,4.8529,0;1.8209,6.1564,0;-8.6809,-6.8034,0;-9.22,-4.2574,0;-.4893,-.1031,0;-2.5526,-4.0064,0;1.7695,.7478,0;-4.0631,-5.889,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8108,-2.2182,0;-2.0685,-2.8881,0;-2.1047,-2.1819,0;-4.4063,-2.2147,0;-5.1124,-2.1755,0;-5.1516,-2.8815,0;7.2575,-.7551,0;6.7567,-1.6206,0;7.4399,-1.4382,0;6.0735,-1.8029,0;5.2079,-1.302,0;5.3903,-1.9852,0;6.2097,.429,0;7.0752,-.0719,0;6.8929,.6113,0;-5.056,-11.724,0;-6.0343,-11.9312,0;-5.4415,-12.3167,0;-6.627,-11.5456,0;-6.8342,-10.5673,0;-7.2197,-11.16,0;-4.8776,-10.1529,0;-4.6704,-11.1313,0;-4.2848,-10.5385,0;2.7494,4.1646,0;1.8838,4.6654,0;-7.6152,-5.7587,0;-7.8224,-4.7804,0;3.7944,.2484,0;3.2936,-.6171,0;-4.9338,-8.1205,0;-5.9121,-8.3277,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;-5.1972,-5.1098,0;1.2948,-.4048,0;-2.82,-5.7959,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.2452,.067,0;-6.1055,-7.0909,0;2.8148,2.6824,0;-6.2268,-6.2815,0;
DuplicatesCHEMBL106991_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106991_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106991_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106991_p0.sdf