CompChem-Database: details for selected entry

CHEMBL5196501 (2539296)

FormulaC46H80N2O29
MW1125.13
InChIKeyUGUWNZMJTAUBEX-WFSYQJDGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms77
Number_Rings6
Number_Bonds162
Rotat_Bonds39
Unbranched_Chain7
Chiral_Centers30
ONatoms31
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors17
OpenEye_HB_Acceptors29
Lipinski_HB_Donors17
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-6.45
logP-8.3712
PSA472.41
MR247.002
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1255.5848
PM7_Total_Energy_ev-15665.71682
PM7_Electronic_Energy_ev-229405.67685
PM7_Dipole_Debye17.76929
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.511
PM7_LUMO_Energy_ev0.694
PM7_COSMO_Area_square_ang909.15
PM7_COSMO_Volue_cubic_ang1292.46
PM7_Electron_Affinity_ev-0.694
PM7_Ionization_Energy_ev9.511
PM7_Energy_Gap_ev10.205
PM7_Global_Hardness_ev5.1025
PM7_Global_Softness_ev0.19598236158745713
PM7_Chemical_Potential_ev-4.4085
PM7_Electronigativity_ev4.4085
PM7_Back_Donation_Energy_ev-1.275625
PM7_Electrophilicity_ev1.9044460803527683
OPENEYE_Name~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hexoxy-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)OCCCCCC)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)CO)O)CO)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILESCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
InChI1/C46H80N2O29/c1-6-7-8-9-10-66-41-23(47-17(4)53)38(75-44-33(63)30(60)26(56)16(3)68-44)36(21(13-51)71-41)74-46-35(65)40(28(58)20(12-50)70-46)77-42-24(48-18(5)54)39(76-45-34(64)31(61)27(57)19(11-49)69-45)37(22(14-52)72-42)73-43-32(62)29(59)25(55)15(2)67-43/h15-16,19-46,49-52,55-65H,6-14H2,1-5H3,(H,47,53)(H,48,54)/f/h47-48H
InChI_3D1S/C46H80N2O29/c1-6-7-8-9-10-66-41-23(47-17(4)53)38(75-44-33(63)30(60)26(56)16(3)68-44)36(21(13-51)71-41)74-46-35(65)40(28(58)20(12-50)70-46)77-42-24(48-18(5)54)39(76-45-34(64)31(61)27(57)19(11-49)69-45)37(22(14-52)72-42)73-43-32(62)29(59)25(55)15(2)67-43/h15-16,19-46,49-52,55-65H,6-14H2,1-5H3,(H,47,53)(H,48,54)/t15-,16-,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-/m0/s1
AuxInfo1/1/N:37,36,35,34,33,42,43,44,45,46,38,39,41,40,22,21,2,1,23,24,26,25,4,3,12,11,13,14,8,7,9,18,17,19,20,16,15,6,5,10,28,27,30,29,31,32,48,47,68,69,71,70,50,49,61,60,62,63,58,57,59,65,64,66,67,77,52,51,53,54,56,55,75,76,73,72,74/F:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s4;s17;s18;s19;s20;s1;s2;s21;s22;;s23;s24;s25;s26;s37;s42;s43;s44;s45;s1s3;s2s4;d1;d2;s21s29;s22s30;s23s31;s24s32;s25s27;s26s28;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s20;s38;s39;s40;s41;s5s31;s6s29;s10s27;s15s30;s16s32;s28s46;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;/rC:-.8186,-1.9129,0;-6.6135,7.0097,0;-.8675,.4975,0;-6.3194,5.3028,0;;-5.3354,5.1244,0;-.9933,6.1845,0;5.3113,.9776,0;2.6377,-3.6084,0;-2.8364,1.1515,0;-1.328,7.1269,0;5.3172,-.0224,0;1.7746,-4.1135,0;-3.6995,.6465,0;.8675,.4975,0;-4.9925,4.185,0;-1.6377,5.4198,0;4.4452,1.4776,0;2.6376,-2.6083,0;-2.8365,2.1516,0;-2.317,7.3063,0;4.4481,-.5276,0;.9026,-3.6135,0;-4.5715,1.1465,0;.8675,1.5027,0;-5.6401,3.4162,0;-.8675,1.5027,0;-6.967,4.5341,0;-2.6267,5.5992,0;3.5762,.9724,0;1.7656,-2.1083,0;-3.7085,2.6516,0;-1.1588,-2.8533,0;-6.2678,7.9481,0;-3.8247,8.1947,0;5.5796,-1.8626,0;-13.0498,1.0699,0;.3122,-5.2608,0;-5.162,-.5009,0;1.4725,3.1448,0;-5.9803,2.4759,0;-12.1808,1.5648,0;-11.3118,2.0597,0;-10.4429,2.5545,0;-9.5739,3.0494,0;-8.705,3.5443,0;-1.4629,-1.1481,0;-5.9737,6.2412,0;.1659,-1.7374,0;-7.599,6.8399,0;-2.9714,6.5434,0;3.5732,-.0327,0;.8937,-2.6083,0;-4.5804,2.1516,0;0,2.0104,0;-6.6307,3.5869,0;.1263,4.8395,0;5.9065,2.6233,0;4.3605,-3.301,0;.3975,7.4189,0;7.0391,.2899,0;2.906,-5.4485,0;-3.053,-.1164,0;-1.9834,4.4814,0;3.8009,2.2424,0;2.9778,-1.668,0;-2.4963,3.0919,0;-.0252,-6.2022,0;-5.4994,-1.4422,0;1.8182,4.0831,0;-6.3205,1.5355,0;1.1236,-1.3417,0;-3.6117,5.4265,0;-1.852,1.3271,0;1.8525,.6702,0;-4.3505,3.4183,0;-7.836,4.0392,0;-1.36,.5838,0;-6.7517,5.5541,0;-.321,-.3833,0;-5.3339,5.6244,0;-.5588,6.432,0;5.804,.8927,0;2.8106,-4.0775,0;-2.6636,.6824,0;-1.325,7.6269,0;5.49,-.4915,0;1.4547,-4.4978,0;-4.0194,.2622,0;1.0376,.0273,0;-4.5595,4.435,0;-1.2054,5.1685,0;4.7662,1.8609,0;3.1301,-2.6947,0;-2.344,2.0652,0;-2.1428,7.775,0;4.1294,-.9128,0;.4096,-3.53,0;-5.0645,1.23,0;1.3597,1.4149,0;-5.2071,3.1662,0;-1.0404,1.9719,0;-7.2869,4.9184,0;-2.6282,5.0992,0;3.4047,1.4421,0;2.0866,-1.725,0;-3.3874,3.0349,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.737,8.1209,0;-5.7986,7.7752,0;-6.095,8.4173,0;-3.5709,8.6255,0;-4.0786,7.764,0;-4.2555,8.4486,0;5.961,-1.5393,0;5.1982,-2.1859,0;5.9029,-2.244,0;-13.2972,1.5044,0;-12.8023,.6354,0;-13.4842,.8225,0;.7829,-5.4295,0;-.1585,-5.0922,0;-4.6913,-.6696,0;-5.6327,-.3322,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.4505,2.6459,0;-5.5101,2.3058,0;-11.9334,1.1303,0;-12.4282,1.9993,0;-11.0644,1.6252,0;-11.5593,2.4941,0;-10.1954,2.1201,0;-10.6903,2.989,0;-9.3265,2.6149,0;-9.8214,3.4839,0;-8.4575,3.1098,0;-8.9524,3.9788,0;-1.9551,-1.2359,0;-5.481,6.3261,0;.619,4.9244,0;6.3988,2.7111,0;4.6827,-3.6834,0;.5717,7.8876,0;7.3623,-.0915,0;2.7373,-5.9192,0;-3.2218,-.5871,0;-1.6635,4.0972,0;3.971,2.7125,0;2.6556,-1.2856,0;-2.0041,3.1797,0;.2981,-6.5836,0;-5.1762,-1.8237,0;1.4983,4.4674,0;-6.8127,1.4477,0;
DuplicatesCHEMBL5196501
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196501.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196501.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196501.sdf