CompChem-Database: details for selected entry

ChEBI177732 (93990)

FormulaC63H120O6
MW973.64
InChIKeyYNDXXWKSWMKVGO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms189
Number_Heavy_Atoms69
Number_Rings0
Number_Bonds188
Rotat_Bonds61
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP25.34
logP20.8857
PSA78.9
MR308.336
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.89131
PM7_Total_Energy_ev-11137.21985
PM7_Electronic_Energy_ev-170347.86934
PM7_Dipole_Debye3.7188
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.744
PM7_LUMO_Energy_ev0.894
PM7_COSMO_Area_square_ang1016.83
PM7_COSMO_Volue_cubic_ang1497.29
PM7_Electron_Affinity_ev-0.894
PM7_Ionization_Energy_ev9.744
PM7_Energy_Gap_ev10.638
PM7_Global_Hardness_ev5.319
PM7_Global_Softness_ev0.18800526414739613
PM7_Chemical_Potential_ev-4.425
PM7_Electronigativity_ev4.425
PM7_Back_Donation_Energy_ev-1.32975
PM7_Electrophilicity_ev1.8406302876480543
OPENEYE_Name[(2~{R})-2-icosanoyloxy-3-[(~{Z})-icos-11-enoyl]oxy-propyl] icosanoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C63H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,60H,4-24,26-27,29-59H2,1-3H3
InChI_3D1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,60H,4-24,26-27,29-59H2,1-3H3/b28-25-/t60-/m0/s1
AuxInfo1/0/N:6,7,8,14,15,16,22,23,24,30,31,32,33,38,39,25,43,44,17,47,48,9,51,52,1,55,56,2,59,60,10,57,58,18,53,54,26,49,50,34,45,46,40,41,42,35,36,37,27,28,29,19,20,21,11,12,13,61,62,63,3,4,5,64,65,66,67,68,69/rA:189cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26;s27;s28;s29;s31;s32;s34s35;s36;s37;s38;s39;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55s57;s56s58;;;s61s62;d3;d4;d5;s3s61;s4s62;s5s63;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;/rC:;-.5,-.866,0;-10.5,-.866,0;-15.5,-2.5981,0;-12.134,-3.2321,0;-4,6.9282,0;-34.5,-2.5981,0;-12.134,-22.2321,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-16.5,-2.5981,0;-12.134,-4.2321,0;-3.5,6.0622,0;-33.5,-2.5981,0;-12.134,-21.2321,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-17.5,-2.5981,0;-12.134,-5.2321,0;-3,5.1962,0;-32.5,-2.5981,0;-12.134,-20.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-18.5,-2.5981,0;-12.134,-6.2321,0;-2.5,4.3301,0;-31.5,-2.5981,0;-12.134,-19.2321,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-19.5,-2.5981,0;-12.134,-7.2321,0;-30.5,-2.5981,0;-12.134,-18.2321,0;-5.5,-.866,0;-20.5,-2.5981,0;-12.134,-8.2321,0;-29.5,-2.5981,0;-12.134,-17.2321,0;-21.5,-2.5981,0;-12.134,-9.2321,0;-28.5,-2.5981,0;-12.134,-16.2321,0;-22.5,-2.5981,0;-12.134,-10.2321,0;-27.5,-2.5981,0;-12.134,-15.2321,0;-23.5,-2.5981,0;-12.134,-11.2321,0;-26.5,-2.5981,0;-12.134,-14.2321,0;-24.5,-2.5981,0;-12.134,-12.2321,0;-25.5,-2.5981,0;-12.134,-13.2321,0;-12,-1.7321,0;-14,-1.7321,0;-13,-1.7321,0;-11,0,0;-15,-3.4641,0;-11.2679,-2.7321,0;-11,-1.7321,0;-15,-1.7321,0;-13,-2.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-34.5,-3.0981,0;-34.5,-2.0981,0;-35,-2.5981,0;-11.634,-22.2321,0;-12.634,-22.2321,0;-12.134,-22.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-11.634,-4.2321,0;-12.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-33.5,-2.0981,0;-33.5,-3.0981,0;-12.634,-21.2321,0;-11.634,-21.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-11.634,-5.2321,0;-12.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-32.5,-2.0981,0;-32.5,-3.0981,0;-12.634,-20.2321,0;-11.634,-20.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-11.634,-6.2321,0;-12.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-12.634,-19.2321,0;-11.634,-19.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-11.634,-7.2321,0;-12.634,-7.2321,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-12.634,-18.2321,0;-11.634,-18.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-11.634,-8.2321,0;-12.634,-8.2321,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-12.634,-17.2321,0;-11.634,-17.2321,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-11.634,-9.2321,0;-12.634,-9.2321,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-12.634,-16.2321,0;-11.634,-16.2321,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-11.634,-10.2321,0;-12.634,-10.2321,0;-27.5,-2.0981,0;-27.5,-3.0981,0;-12.634,-15.2321,0;-11.634,-15.2321,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-11.634,-11.2321,0;-12.634,-11.2321,0;-26.5,-2.0981,0;-26.5,-3.0981,0;-12.634,-14.2321,0;-11.634,-14.2321,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-11.634,-12.2321,0;-12.634,-12.2321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-12.634,-13.2321,0;-11.634,-13.2321,0;-12,-1.2321,0;-12,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-13,-1.2321,0;
DuplicatesChEBI177732
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177732.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177732.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177732.sdf