CompChem-Database: details for selected entry

ChEBI18234_s0 (6904)

FormulaC44H82O13
MW819.12
InChIKeyDIYJLQPZULMTGY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds140
Rotat_Bonds42
Unbranched_Chain15
Chiral_Centers12
ONatoms13
HB_Donor8
HB_Acceptor9
OpenEye_HB_Donors8
OpenEye_HB_Acceptors12
Lipinski_HB_Donors8
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.8
logP5.4793
PSA215.83
MR222.754
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-706.32076
PM7_Total_Energy_ev-10353.59394
PM7_Electronic_Energy_ev-151261.96753
PM7_Dipole_Debye5.03287
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.633
PM7_LUMO_Energy_ev0.952
PM7_COSMO_Area_square_ang708.59
PM7_COSMO_Volue_cubic_ang1132.12
PM7_Electron_Affinity_ev-0.952
PM7_Ionization_Energy_ev9.633
PM7_Energy_Gap_ev10.585
PM7_Global_Hardness_ev5.2925
PM7_Global_Softness_ev0.1889466225791214
PM7_Chemical_Potential_ev-4.3405
PM7_Electronigativity_ev4.3405
PM7_Back_Donation_Energy_ev-1.323125
PM7_Electrophilicity_ev1.779871539914974
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (~{E},2~{R},3~{R})-3-hydroxy-2-tetradecyl-octadec-11-enoate
SMILESC(=CCCCCCCCC(C(C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)CCCCCCCCCCCCCC)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCC/C=C/CCCCCC)O
InChI1/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3
InChI_3D1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1
AuxInfo1/0/N:14,15,20,21,24,25,26,28,22,30,16,31,1,32,2,33,17,34,23,35,27,36,29,37,38,39,40,41,42,18,19,43,44,10,11,6,7,4,5,8,9,3,12,13,54,55,50,51,48,49,52,53,45,56,46,47,57/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4;s5;s4;s5;s6;s7;s8;s9;;;s1;s2;s10;s11;s14;s15;s16;s17;s20;s21;s22s24;s23;s25;s27;s28;s30;s31;s32;s33;s34;s35;s36;s29;s37;s38;s39;s40;s3s41;s42s43;d3;s10s12;s11s13;s4;s5;s6;s7;s8;s9;s18;s44;s3s19;s12s13;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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;s44;s48;s49;s50;s51;s52;s53;s54;s55;/rC:6.5103,14.4827,0;5.7456,13.8384,0;6.3414,4.8026,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;12.1525,12.4416,0;9.784,-8.8043,0;7.4507,14.1425,0;5.9212,12.8539,0;-1.4725,3.1448,0;5.0167,3.6867,0;11.2122,12.7818,0;9.6084,-7.8198,0;8.3911,13.8023,0;6.0967,11.8694,0;10.2718,13.122,0;9.4329,-6.8354,0;9.3314,13.4622,0;6.2723,10.885,0;9.2573,-5.8509,0;6.4479,9.9005,0;9.0817,-4.8665,0;8.9061,-3.882,0;8.7305,-2.8975,0;8.5549,-1.9131,0;8.3793,-.9286,0;8.2038,.0559,0;8.0282,1.0403,0;7.8526,2.0248,0;6.6235,8.916,0;7.677,3.0093,0;6.7991,7.9316,0;7.5014,3.9937,0;6.9747,6.9471,0;7.3258,4.9782,0;7.1503,5.9627,0;5.6971,5.5674,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;8.1347,6.1382,0;6.0012,3.8622,0;1.2132,2.441,0;6.4226,14.9749,0;5.2754,14.0085,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;11.9824,11.9715,0;12.3226,12.9118,0;12.6227,12.2716,0;9.2918,-8.8921,0;10.2763,-8.7165,0;9.8718,-9.2965,0;7.2806,13.6723,0;7.6208,14.6127,0;6.4134,12.9417,0;5.4289,12.7661,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;11.3822,13.252,0;11.0421,12.3116,0;10.1007,-7.7321,0;9.1162,-7.9076,0;8.221,13.3321,0;8.5612,14.2725,0;6.589,11.9572,0;5.6045,11.7816,0;10.4419,13.5922,0;10.1017,12.6518,0;9.9251,-6.7476,0;8.9406,-6.9232,0;9.1614,12.992,0;9.5015,13.9323,0;6.7646,10.9728,0;5.7801,10.7972,0;9.7495,-5.7631,0;8.765,-5.9387,0;6.9401,9.9883,0;5.9557,9.8127,0;9.5739,-4.7787,0;8.5895,-4.9542,0;9.3983,-3.7942,0;8.4139,-3.9698,0;9.2228,-2.8097,0;8.2383,-2.9853,0;9.0472,-1.8253,0;8.0627,-2.0009,0;8.8716,-.8408,0;7.8871,-1.0164,0;8.696,.1437,0;7.7115,-.0319,0;8.5204,1.1281,0;7.5359,.9525,0;8.3448,2.1126,0;7.3604,1.937,0;7.1157,9.0038,0;6.1313,8.8283,0;8.1692,3.0971,0;7.1848,2.9215,0;7.2913,8.0194,0;6.3069,7.8438,0;7.9937,4.0815,0;7.0092,3.9059,0;7.4669,7.0349,0;6.4824,6.8593,0;7.8181,5.066,0;6.658,5.8749,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;3.5671,6.4126,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;8.3048,6.6084,0;
DuplicatesChEBI18234_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18234_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18234_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18234_s0.sdf