CompChem-Database: details for selected entry

CHEMBL5187848 (2529786)

FormulaC56H76N14O20
MW1265.3
InChIKeyUXFSLEHKOJLRLR-WFISTQHVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms90
Number_Rings9
Number_Bonds174
Rotat_Bonds40
Unbranched_Chain4
Chiral_Centers18
ONatoms34
HB_Donor12
HB_Acceptor22
OpenEye_HB_Donors12
OpenEye_HB_Acceptors24
Lipinski_HB_Donors12
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP-2.16
logP-0.7292
PSA472.86
MR304.269
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-576.07678
PM7_Total_Energy_ev-16411.31981
PM7_Electronic_Energy_ev-216814.2009
PM7_Dipole_Debye16.20196
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.969
PM7_LUMO_Energy_ev-1.012
PM7_COSMO_Area_square_ang1130.19
PM7_COSMO_Volue_cubic_ang1462.02
PM7_Electron_Affinity_ev1.012
PM7_Ionization_Energy_ev8.969
PM7_Energy_Gap_ev7.957
PM7_Global_Hardness_ev3.9785
PM7_Global_Softness_ev0.25135101168782203
PM7_Chemical_Potential_ev-4.9905
PM7_Electronigativity_ev4.9905
PM7_Back_Donation_Energy_ev-0.994625
PM7_Electrophilicity_ev3.1299598152570063
OPENEYE_Name(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{S})-5-[1-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4-[1-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-[4-[(5~{S})-5-[[(2~{R},3~{R},4~{S})-3-acetamido-6-carboxy-4-hydroxy-3,4-dihydro-2~{H}-pyran-2-yl]oxy]heptyl]triazol-1-yl]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]triazol-4-yl]-1-ethyl-pentoxy]-4-hydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILESc1cc(ccc1c2cn(nn2)C3C(C(C(C(O3)CO)n4cc(nn4)CCCCC(CC)OC5C(C(C=C(O5)C(=O)O)O)NC(=O)C)O)O)c6cn(nn6)C7C(C(C(C(O7)CO)n8cc(nn8)CCCCC(CC)OC9C(C(C=C(O9)C(=O)O)O)NC(=O)C)O)O
Canonical_SMILESCC[C@H](O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)CCCCc1nnn(c1)[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)c1ccc(cc1)c1nnn(c1)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)CCCC[C@@H](O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)CC
InChI1/C56H76N14O20/c1-5-33(85-55-43(57-27(3)73)37(75)19-39(89-55)53(81)82)13-9-7-11-31-21-67(63-59-31)45-41(25-71)87-51(49(79)47(45)77)69-23-35(61-65-69)29-15-17-30(18-16-29)36-24-70(66-62-36)52-50(80)48(78)46(42(26-72)88-52)68-22-32(60-64-68)12-8-10-14-34(6-2)86-56-44(58-28(4)74)38(76)20-40(90-56)54(83)84/h15-24,33-34,37-38,41-52,55-56,71-72,75-80H,5-14,25-26H2,1-4H3,(H,57,73)(H,58,74)(H,81,82)(H,83,84)/f/h57-58,81,83H
InChI_3D1S/C56H76N14O20/c1-5-33(85-55-43(57-27(3)73)37(75)19-39(89-55)53(81)82)13-9-7-11-31-21-67(63-59-31)45-41(25-71)87-51(49(79)47(45)77)69-23-35(61-65-69)29-15-17-30(18-16-29)36-24-70(66-62-36)52-50(80)48(78)46(42(26-72)88-52)68-22-32(60-64-68)12-8-10-14-34(6-2)86-56-44(58-28(4)74)38(76)20-40(90-56)54(83)84/h15-24,33-34,37-38,41-52,55-56,71-72,75-80H,5-14,25-26H2,1-4H3,(H,57,73)(H,58,74)(H,81,82)(H,83,84)/t33-,34-,37-,38-,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,55+,56+/m0/s1
AuxInfo1/1/N:41,42,39,40,47,48,49,50,51,52,43,44,53,54,1,3,2,4,15,16,7,8,5,6,45,46,21,22,9,10,13,14,55,56,11,12,23,24,17,18,33,34,27,28,25,26,29,30,31,32,35,36,19,20,37,38,69,70,59,60,57,58,63,64,61,62,65,66,67,68,87,88,73,74,81,82,83,84,85,86,71,79,72,80,89,90,77,78,75,76/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)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82,83,84)(85,86)(87,88)(89,90)/gE:(1,2)(3,4)/F:41,42,39,40,47,48,49,50,51,52,43,44,53,54,1,3,2,4,15,16,7,8,5,6,45,46,21,22,9,10,13,14,55,56,11,12,23,24,17,18,33,34,27,28,25,26,29,30,31,32,35,36,19,20,37,38,69,70,59,60,57,58,63,64,61,62,65,66,67,68,87,88,73,74,81,82,83,84,85,86,79,71,80,72,89,90,77,78,75,76/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)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,83)(82,84)(85,86)(87,88)(89,90)/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1d3;s2d4;d5s9;d6s10;d7;d8;;;d15;d16;s17;s18;;;s15;s16;;;s23;s24;s25;s26;s29;s30;s25;s26;s31;s32;s27;s28;s21;s22;;;s13;s14;s33;s34;s41;s42;s43;s44;s49;s50;s51;s52;s47s53;s48s54;s11;s12;s13;s14;d57;d58;d59;d60;s7s25s63;s8s26s64;s5s35s61;s6s36s62;s21s27;s22s28;d19;d20;d21;d22;s17s37;s18s38;s33s35;s34s36;s19;s20;s23;s24;s29;s30;s31;s32;s45;s46;s37s55;s38s56;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;s69;s70;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;/rC:.1259,-2.673,0;-.4661,-3.4854,0;-1.2765,-1.6513,0;-1.8684,-2.4638,0;;-1.7485,-5.145,0;4.2398,4.3519,0;-.4734,-10.6199,0;-.2823,-1.76,0;-1.4662,-3.3849,0;.3065,-.9518,0;-2.055,-4.1932,0;5.2314,4.2232,0;-.7826,-11.5708,0;6.9808,11.2187,0;-1.4703,-16.6615,0;7.9044,10.822,0;-.9102,-15.8268,0;8.7039,11.4228,0;-1.3534,-14.9304,0;4.9358,7.6341,0;1.6762,-19.332,0;6.1814,10.618,0;-1.0271,-17.558,0;2.0839,3.1358,0;-1.2714,-8.2769,0;6.2961,9.6245,0;-.0296,-17.6282,0;1.0977,3.3012,0;-2.2572,-8.4453,0;.4568,2.5335,0;-2.9004,-7.6795,0;2.4329,2.1931,0;-.9253,-7.3331,0;.8058,1.5908,0;-2.5543,-6.7358,0;7.2197,9.2278,0;.5305,-16.7935,0;4.7057,6.6609,0;2.5903,-19.7374,0;10.0472,9.3034,0;3.3234,-17.2401,0;5.9194,4.9489,0;-.196,-12.3807,0;3.5703,.8632,0;.208,-5.9997,0;9.3592,8.5777,0;2.7369,-16.4302,0;6.6074,5.6747,0;.3906,-13.1906,0;7.2953,6.4004,0;.9772,-14.0005,0;7.9833,7.1262,0;1.5637,-14.8104,0;8.6712,7.8519,0;2.1503,-15.6203,0;1.308,-.9518,0;-3.0565,-4.1932,0;5.4132,3.2383,0;-1.784,-11.568,0;1.6198,0,0;-3.3683,-5.145,0;4.5338,2.759,0;-2.0932,-10.6154,0;3.8053,3.4507,0;-1.279,-10.0268,0;.8073,.5908,0;-2.5558,-5.7358,0;5.8936,7.9215,0;1.5702,-18.3376,0;9.6238,11.0309,0;-.7987,-14.0983,0;4.208,8.3199,0;.868,-19.921,0;8.0286,9.8246,0;.093,-15.8885,0;1.7956,1.4158,0;-1.565,-6.5578,0;8.5833,12.4155,0;-2.3514,-14.866,0;4.5052,10.115,0;-.8416,-19.2981,0;1.6856,4.9495,0;-3.774,-9.3181,0;-1.0548,1.6517,0;-4.4146,-6.8024,0;4.2203,.1032,0;.8556,-5.2377,0;7.9455,8.5399,0;1.3404,-16.2069,0;.6231,-2.7252,0;-.2619,-3.9419,0;-1.4786,-1.194,0;-2.3654,-2.4094,0;-.4756,.1543,0;-1.2729,-5.2993,0;4.0018,4.7916,0;.0026,-10.4669,0;6.9213,11.7152,0;-1.9692,-16.6286,0;5.9558,11.0642,0;-1.5073,-17.6974,0;2.0802,3.6358,0;-.7793,-8.3653,0;5.797,9.6538,0;-.1503,-18.1134,0;.6635,3.5492,0;-2.0877,-8.9157,0;.1341,2.9154,0;-3.2219,-8.0624,0;2.864,2.4463,0;-.4934,-7.585,0;.3137,1.5023,0;-3.0466,-6.6487,0;6.9448,8.8102,0;.8903,-17.1406,0;4.2191,6.7759,0;5.1923,6.5459,0;4.5907,6.1743,0;2.3876,-20.1945,0;2.793,-19.2803,0;3.0474,-19.9401,0;10.41,8.9594,0;9.6843,9.6474,0;10.3911,9.6663,0;3.7284,-16.9468,0;2.9185,-17.5334,0;3.6167,-17.6451,0;6.2823,4.605,0;5.5565,5.2929,0;-.6009,-12.674,0;.209,-12.0875,0;3.9503,1.1881,0;3.1903,.5382,0;.589,-6.3235,0;-.173,-5.6759,0;8.9963,8.9217,0;9.7221,8.2337,0;2.3319,-16.7235,0;3.1418,-16.1369,0;6.9702,5.3307,0;6.2445,6.0187,0;.7955,-12.8974,0;-.0144,-13.4839,0;7.6582,6.0565,0;6.9324,6.7444,0;1.3821,-13.7073,0;.5722,-14.2938,0;8.3462,6.7822,0;7.6204,7.4702,0;1.9687,-14.5172,0;1.1588,-15.1037,0;9.0341,7.508,0;2.5553,-15.327,0;6.2575,7.5786,0;1.9743,-18.0431,0;8.983,12.7159,0;-2.573,-14.4178,0;4.1413,10.4579,0;-1.2457,-19.5926,0;1.3618,5.3304,0;-3.7747,-9.8181,0;-1.4889,1.8997,0;-4.848,-7.0517,0;4.7118,.1946,0;1.3475,-5.3277,0;
DuplicatesCHEMBL5187848
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187848.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187848.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187848.sdf