CompChem-Database: details for selected entry

ChEBI178031 (94224)

FormulaC52H87N5O36
MW1358.27
InChIKeyWKRUVYQEKCJSGU-YJDGDIAZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms180
Number_Heavy_Atoms93
Number_Rings7
Number_Bonds186
Rotat_Bonds47
Unbranched_Chain2
Chiral_Centers35
ONatoms41
HB_Donor23
HB_Acceptor23
OpenEye_HB_Donors23
OpenEye_HB_Acceptors36
Lipinski_HB_Donors23
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-14.25
logP-13.6027
PSA629.63
MR287.306
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1551.71135
PM7_Total_Energy_ev-19123.66681
PM7_Electronic_Energy_ev-284393.81989
PM7_Dipole_Debye8.53342
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.429
PM7_LUMO_Energy_ev0.22
PM7_COSMO_Area_square_ang1131.08
PM7_COSMO_Volue_cubic_ang1517.12
PM7_Electron_Affinity_ev-0.22
PM7_Ionization_Energy_ev9.429
PM7_Energy_Gap_ev9.649
PM7_Global_Hardness_ev4.8245
PM7_Global_Softness_ev0.2072753653228314
PM7_Chemical_Potential_ev-4.6045
PM7_Electronigativity_ev4.6045
PM7_Back_Donation_Energy_ev-1.206125
PM7_Electrophilicity_ev2.1972660638408126
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,6-dihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)OC4C(C(OC(C4O)COC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C)O)CO)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O[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)O)O)O)NC(=O)C
InChI1/C52H87N5O36/c1-13(64)53-25-35(74)30(69)18(6-58)83-48(25)92-44-32(71)20(8-60)85-51(39(44)78)89-41-22(10-62)87-47(27(37(41)76)55-15(3)66)81-12-24-34(73)43(29(46(80)82-24)57-17(5)68)91-50-28(56-16(4)67)38(77)42(23(11-63)88-50)90-52-40(79)45(33(72)21(9-61)86-52)93-49-26(54-14(2)65)36(75)31(70)19(7-59)84-49/h18-52,58-63,69-80H,6-12H2,1-5H3,(H,53,64)(H,54,65)(H,55,66)(H,56,67)(H,57,68)/f/h53-57H
InChI_3D1S/C52H87N5O36/c1-13(64)53-25-35(74)30(69)18(6-58)83-48(25)92-44-32(71)20(8-60)85-51(39(44)78)89-41-22(10-62)87-47(27(37(41)76)55-15(3)66)81-12-24-34(73)43(29(46(80)82-24)57-17(5)68)91-50-28(56-16(4)67)38(77)42(23(11-63)88-50)90-52-40(79)45(33(72)21(9-61)86-52)93-49-26(54-14(2)65)36(75)31(70)19(7-59)84-49/h18-52,58-63,69-80H,6-12H2,1-5H3,(H,53,64)(H,54,65)(H,55,66)(H,56,67)(H,57,68)/t18-,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+/m1/s1
AuxInfo1/1/N:42,41,44,43,45,47,46,49,48,52,51,50,2,1,4,3,5,28,27,31,30,33,32,29,7,6,9,8,10,19,18,22,21,20,12,11,14,13,26,25,24,23,15,17,16,34,38,36,35,37,40,39,54,53,56,55,57,83,82,85,84,87,86,59,58,61,60,62,75,74,78,77,76,71,70,73,72,80,79,81,93,63,65,64,67,66,69,68,92,91,88,90,89/F:m/rA:180cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7;s8;s9;s10;;;s11;s12;s15;s16;s17;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s10;s6;s7;s8;s9;s25;s26;s1;s2;s3;s4;s5;s27;s28;s30;s31;s29;s32;s33;s1s6;s2s7;s3s8;s4s9;s5s10;d1;d2;d3;d4;d5;s29s34;s27s35;s28s36;s30s39;s31s40;s32s37;s33s38;s11;s12;s13;s14;s18;s19;s20;s21;s22;s25;s26;s34;s46;s47;s48;s49;s51;s52;s15s37;s16s35;s17s36;s23s39;s24s40;s38s50;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;s34;s35;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;/rC:-.8186,-1.9129,0;-15.1803,19.4848,0;-9.3997,4.1767,0;-4.1897,14.3928,0;-10.9114,7.9788,0;-.8675,.4975,0;-14.3211,17.2322,0;-7.3367,5.4242,0;-5.9218,14.3981,0;-9.59,9.0985,0;;-15.3056,17.4079,0;-7.3338,4.4242,0;-6.2619,15.3385,0;-8.7211,8.6035,0;-4.3131,.8882,0;-10.9457,18.0269,0;.8675,.4975,0;-15.9543,16.6468,0;-7.855,9.1036,0;-5.1762,.3831,0;-10.3036,18.7936,0;-6.4692,3.9216,0;-7.2453,15.5199,0;-4.3132,1.8882,0;-10.6082,17.0856,0;.8675,1.5027,0;-15.6152,15.7006,0;-7.8579,10.1088,0;-6.0482,.8831,0;-9.314,18.6171,0;-5.5987,4.4242,0;-7.8952,14.7531,0;-9.5929,10.1037,0;-.8675,1.5027,0;-13.9819,16.2859,0;-6.4661,5.9268,0;-6.5717,13.6313,0;-5.1852,2.3882,0;-9.6187,16.909,0;-1.1588,-2.8533,0;-15.1774,20.4848,0;-10.3842,4.0012,0;-4.1928,13.3929,0;-11.5579,8.7417,0;1.4725,3.1448,0;-15.6307,13.9506,0;-7.0342,1.05,0;-7.5912,18.9243,0;-7.2577,11.7526,0;-3.8741,4.7212,0;-9.4185,13.8916,0;-1.4629,-1.1481,0;-14.3158,18.9822,0;-9.0595,5.117,0;-5.0542,14.8955,0;-9.9275,8.1572,0;.1659,-1.7374,0;-16.0479,18.9874,0;-8.7555,3.4119,0;-3.3222,14.8902,0;-11.2489,7.0374,0;-8.7269,10.6139,0;0,2.0104,0;-14.6273,15.5153,0;-6.0571,1.8882,0;-8.9665,17.6739,0;-5.5927,5.4293,0;-7.5617,13.8049,0;1.1236,-1.3417,0;-16.8159,18.2918,0;-7.934,2.7803,0;-6.2515,17.0885,0;2.5912,.7997,0;-17.475,15.7808,0;-6.1322,9.4108,0;-4.0449,-.952,0;-11.819,19.6687,0;-3.973,2.8285,0;-10.6134,15.3356,0;-10.5769,9.9253,0;1.8182,4.0831,0;-15.6396,12.9507,0;-8.0202,1.2169,0;-6.6067,19.0998,0;-2.8886,4.891,0;-10.289,13.3994,0;-7.5936,7.2652,0;-2.5903,1.1954,0;-12.4638,17.1564,0;-5.8272,3.1549,0;-8.7556,16.4039,0;-6.9147,12.6919,0;-1.36,.5838,0;-13.8283,17.3171,0;-7.5081,5.8939,0;-5.6019,14.0138,0;-10.0827,9.1834,0;-.321,-.3833,0;-15.1327,17.877,0;-7.8263,4.5105,0;-5.7691,15.4234,0;-9.041,8.2193,0;-4.1403,.419,0;-11.2667,18.4103,0;1.0376,.0273,0;-16.2731,17.0321,0;-7.6835,8.6339,0;-5.4961,-.0012,0;-10.1321,19.2633,0;-6.7913,3.5392,0;-7.0711,15.9886,0;-3.8207,1.8019,0;-11.101,17.0007,0;1.3597,1.4149,0;-16.1082,15.6172,0;-7.3654,10.0224,0;-6.2169,.4125,0;-9.314,19.1171,0;-5.4286,3.954,0;-8.214,15.1383,0;-9.7671,10.5724,0;-1.0404,1.9719,0;-13.6609,15.9026,0;-6.1462,6.311,0;-6.1394,13.38,0;-4.8641,2.7716,0;-9.7915,16.4399,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-15.6774,20.4863,0;-14.6774,20.4833,0;-15.1759,20.9848,0;-10.2964,3.5089,0;-10.472,4.4934,0;-10.8764,3.9134,0;-3.6928,13.3913,0;-4.6927,13.3944,0;-4.1943,12.8929,0;-11.9394,8.4185,0;-11.1764,9.065,0;-11.8811,9.1232,0;1.0033,3.3177,0;1.9417,2.9719,0;-15.1307,13.9462,0;-16.1307,13.9551,0;-7.1177,.557,0;-6.9508,1.543,0;-7.6789,19.4165,0;-7.5034,18.432,0;-7.7274,11.9241,0;-6.788,11.5811,0;-3.9589,5.214,0;-3.7892,4.2285,0;-9.1724,13.4564,0;-9.6647,14.3268,0;-1.9551,-1.2359,0;-13.8821,19.2309,0;-9.3816,5.4994,0;-5.0527,15.3955,0;-9.6042,7.7757,0;1.6161,-1.2553,0;-17.2504,18.0443,0;-7.613,2.3969,0;-5.817,17.3359,0;2.9122,.4164,0;-17.9066,16.0333,0;-5.81,9.0284,0;-4.2136,-1.4227,0;-11.819,20.1687,0;-3.4808,2.9163,0;-11.0472,15.0868,0;-10.9001,10.3067,0;1.4983,4.4674,0;-15.2088,12.6969,0;-8.339,.8317,0;-6.4366,19.57,0;-2.7157,5.3601,0;-10.2934,12.8994,0;
DuplicatesChEBI178031
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178031.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178031.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178031.sdf