CompChem-Database: details for selected entry

ChEBI185078 (99742)

FormulaC59H112O5
MW901.53
InChIKeyLQFACPSTFHEEKK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds175
Rotat_Bonds56
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.88
logP19.5747
PSA61.83
MR288.434
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-449.32642
PM7_Total_Energy_ev-10240.82847
PM7_Electronic_Energy_ev-155482.12446
PM7_Dipole_Debye1.45799
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.513
PM7_LUMO_Energy_ev1.017
PM7_COSMO_Area_square_ang958.58
PM7_COSMO_Volue_cubic_ang1435.8
PM7_Electron_Affinity_ev-1.017
PM7_Ionization_Energy_ev9.513
PM7_Energy_Gap_ev10.53
PM7_Global_Hardness_ev5.265
PM7_Global_Softness_ev0.1899335232668566
PM7_Chemical_Potential_ev-4.248
PM7_Electronigativity_ev4.248
PM7_Back_Donation_Energy_ev-1.31625
PM7_Electrophilicity_ev1.713723076923077
OPENEYE_Name[(2~{R})-2-[(~{Z})-octadec-11-enoyl]oxy-3-octadecoxy-propyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COCCCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI1/C59H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h21,24-25,28,57H,4-20,22-23,26-27,29-56H2,1-3H3
InChI_3D1S/C59H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h21,24-25,28,57H,4-20,22-23,26-27,29-56H2,1-3H3/b24-21-,28-25-/t57-/m1/s1
AuxInfo1/0/N:8,9,7,17,18,16,26,27,25,34,35,28,36,41,19,29,44,10,20,45,1,12,46,2,3,47,11,4,48,13,21,22,49,30,31,50,37,38,51,42,43,52,39,40,53,32,33,54,23,24,55,14,15,56,58,57,59,5,6,60,61,64,62,63/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18;s19s25;s20;s22;s21;s23;s24;s26;s27;s29s34;s30;s31;s32;s33;s35;s37s39;s38s40;s41;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;;;s57s58;d5;d6;s5s57;s6s59;s56s58;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;-12,-13,0;-12.866,-12.5,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12,-21,0;-12,20,0;-.5,.866,0;-1.5,-.866,0;-12,-14,0;-12.866,-11.5,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12,-20,0;-12,19,0;-1,1.7321,0;-12,-15,0;-2.5,-.866,0;-12.866,-10.5,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12,-19,0;-12,18,0;-1.5,2.5981,0;-12,-16,0;-12.866,-9.5,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12,-18,0;-12,17,0;-12,-17,0;-12.866,-8.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12,16,0;-12.866,-7.5,0;-5.5,-.866,0;-12,15,0;-12,14,0;-12,13,0;-12,12,0;-12,11,0;-12,10,0;-12,9,0;-12,8,0;-12,7,0;-12,6,0;-12,5,0;-12,4,0;-12,3,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,-2,0;-11,0,0;-12,2,0;.5,0,0;-.25,-1.299,0;-11.567,-12.75,0;-13.299,-12.75,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-12.5,-21,0;-11.5,-21,0;-12,-21.5,0;-12.5,20,0;-11.5,20,0;-12,20.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.5,-14,0;-11.5,-14,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.5,-20,0;-12.5,-20,0;-11.5,19,0;-12.5,19,0;-.567,1.9821,0;-1.433,1.4821,0;-12.5,-15,0;-11.5,-15,0;-2.5,-.366,0;-2.5,-1.366,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.5,-19,0;-12.5,-19,0;-11.5,18,0;-12.5,18,0;-1.067,2.8481,0;-1.933,2.3481,0;-12.5,-16,0;-11.5,-16,0;-12.366,-9.5,0;-13.366,-9.5,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-11.5,-18,0;-12.5,-18,0;-12.5,17,0;-11.5,17,0;-12.5,-17,0;-11.5,-17,0;-12.366,-8.5,0;-13.366,-8.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.5,16,0;-11.5,16,0;-12.366,-7.5,0;-13.366,-7.5,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,15,0;-11.5,15,0;-12.5,14,0;-11.5,14,0;-12.5,13,0;-11.5,13,0;-12.5,12,0;-11.5,12,0;-12.5,11,0;-11.5,11,0;-12.5,10,0;-11.5,10,0;-12.5,9,0;-11.5,9,0;-12.5,8,0;-11.5,8,0;-12.5,7,0;-11.5,7,0;-12.5,6,0;-11.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,4,0;-11.5,4,0;-12.5,3,0;-11.5,3,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;
DuplicatesChEBI185078
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185078.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185078.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185078.sdf