CompChem-Database: details for selected entry

ChEBI186294_s0 (100838)

FormulaC44H82O13
MW819.12
InChIKeyMLBQQWHGQOOQRB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds140
Rotat_Bonds42
Unbranched_Chain15
Chiral_Centers10
ONatoms13
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors11
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.18
logP6.6672
PSA201.67
MR222.19
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-712.75236
PM7_Total_Energy_ev-10354.19787
PM7_Electronic_Energy_ev-139715.14699
PM7_Dipole_Debye2.09056
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.006
PM7_LUMO_Energy_ev0.717
PM7_COSMO_Area_square_ang780.83
PM7_COSMO_Volue_cubic_ang1128.68
PM7_Electron_Affinity_ev-0.717
PM7_Ionization_Energy_ev10.006
PM7_Energy_Gap_ev10.723
PM7_Global_Hardness_ev5.3615
PM7_Global_Softness_ev0.18651496782616805
PM7_Chemical_Potential_ev-4.6445
PM7_Electronigativity_ev4.6445
PM7_Back_Donation_Energy_ev-1.340375
PM7_Electrophilicity_ev2.0116926466473934
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(hexadecanoyloxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hexadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCC)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COC(=O)CCCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(45)53-31-33-37(47)39(49)41(51)43(55-33)57-44-42(52)40(50)38(48)34(56-44)32-54-36(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-44,47-52H,3-32H2,1-2H3
InChI_3D1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(45)53-31-33-37(47)39(49)41(51)43(55-33)57-44-42(52)40(50)38(48)34(56-44)32-54-36(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-44,47-52H,3-32H2,1-2H3/t33-,34-,37+,38+,39-,40-,41-,42+,43+,44+/m0/s1
AuxInfo1/0/N:13,14,19,20,23,24,27,28,31,32,35,36,39,40,43,44,41,42,37,38,33,34,29,30,25,26,21,22,15,16,17,18,9,10,1,2,5,6,3,4,7,8,11,12,45,46,51,52,49,50,53,54,55,56,47,48,57/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)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;;;s1;s2;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;d1;d2;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s1s17;s2s18;s11s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;s51;s52;s53;s54;/rC:-3.9149,.0795,0;-2.5816,5.5726,0;;1.8737,5.0857,0;-.8675,.4975,0;.8908,5.27,0;.8675,.4975,0;2.2111,4.1443,0;-.8675,1.5027,0;.2387,4.505,0;.8675,1.5027,0;1.5589,3.3794,0;-2.4412,-13.8786,0;-14.1665,-3.9557,0;-4.8994,-.0961,0;-3.3539,4.9374,0;-2.5903,1.1954,0;-.873,5.8566,0;-2.6168,-12.8941,0;-13.3942,-3.3205,0;-4.7238,-1.0806,0;-4.1263,4.3022,0;-2.7924,-11.9097,0;-12.6219,-2.6853,0;-4.5482,-2.065,0;-4.8986,3.667,0;-2.968,-10.9252,0;-11.8495,-2.05,0;-4.3727,-3.0495,0;-5.6709,3.0317,0;-3.1436,-9.9407,0;-11.0772,-1.4148,0;-4.1971,-4.034,0;-6.4432,2.3965,0;-3.3192,-8.9563,0;-10.3049,-.7796,0;-4.0215,-5.0184,0;-7.2156,1.7613,0;-3.4947,-7.9718,0;-9.5326,-.1444,0;-3.8459,-6.0029,0;-7.9879,1.1261,0;-3.6703,-6.9874,0;-8.7602,.4909,0;-3.2707,-.6853,0;-2.7456,6.5591,0;0,2.0104,0;.5694,3.5559,0;1.1236,-1.3417,0;3.5992,5.3777,0;-1.4629,-1.1481,0;1.5055,6.9085,0;2.5912,.7997,0;3.3267,2.796,0;-3.5748,1.0198,0;-1.6453,5.2214,0;1.2132,2.441,0;-.321,-.3833,0;1.8782,5.5857,0;-1.36,.5838,0;.46,5.5238,0;1.0376,.0273,0;2.6456,4.3917,0;-1.0404,1.9719,0;-.1973,4.2602,0;1.3597,1.4149,0;1.9905,3.1268,0;-1.949,-13.7908,0;-2.9335,-13.9664,0;-2.3534,-14.3708,0;-14.4841,-3.5695,0;-13.8489,-4.3419,0;-14.5527,-4.2733,0;-5.3916,-.1839,0;-4.9872,.3961,0;-3.6715,5.3236,0;-3.0363,4.5513,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.1906,6.2428,0;-.4868,6.1742,0;-3.109,-12.9819,0;-2.1246,-12.8064,0;-13.0766,-3.7066,0;-13.7118,-2.9343,0;-4.2316,-.9928,0;-5.2161,-1.1684,0;-4.4439,4.6884,0;-3.8086,3.916,0;-3.2846,-11.9975,0;-2.3002,-11.8219,0;-12.3043,-3.0714,0;-12.9395,-2.2991,0;-4.056,-1.9772,0;-5.0405,-2.1528,0;-5.2162,4.0531,0;-4.581,3.2808,0;-3.4602,-11.013,0;-2.4757,-10.8374,0;-11.5319,-2.4362,0;-12.1672,-1.6639,0;-3.8804,-2.9617,0;-4.8649,-3.1373,0;-5.9885,3.4179,0;-5.3533,2.6456,0;-3.6358,-10.0285,0;-2.6513,-9.853,0;-10.7596,-1.801,0;-11.3948,-1.0286,0;-3.7048,-3.9462,0;-4.6893,-4.1218,0;-6.7609,2.7827,0;-6.1256,2.0104,0;-3.8114,-9.0441,0;-2.8269,-8.8685,0;-9.9873,-1.1658,0;-10.6225,-.3934,0;-3.5293,-4.9306,0;-4.5137,-5.1062,0;-7.5332,2.1475,0;-6.898,1.3751,0;-3.987,-8.0596,0;-3.0025,-7.884,0;-9.2149,-.5305,0;-9.8502,.2418,0;-3.3537,-5.9151,0;-4.3381,-6.0907,0;-8.3055,1.5122,0;-7.6703,.7399,0;-4.1626,-7.0751,0;-3.1781,-6.8996,0;-8.4426,.1047,0;-9.0778,.877,0;.9521,-1.8113,0;3.7735,5.8463,0;-1.1407,-1.5305,0;1.1878,7.2946,0;2.9122,.4164,0;3.8197,2.8794,0;
DuplicatesChEBI186294_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186294_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186294_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186294_s0.sdf