CompChem-Database: details for selected entry

ChEBI184904 (99591)

FormulaC59H94O6
MW899.39
InChIKeyVWOQJYFNSUYZSO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds158
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.66
logP17.3093
PSA78.9
MR284.842
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-304.24246
PM7_Total_Energy_ev-10287.47189
PM7_Electronic_Energy_ev-165027.15392
PM7_Dipole_Debye2.09167
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.499
PM7_LUMO_Energy_ev0.881
PM7_COSMO_Area_square_ang793.62
PM7_COSMO_Volue_cubic_ang1293.5
PM7_Electron_Affinity_ev-0.881
PM7_Ionization_Energy_ev9.499
PM7_Energy_Gap_ev10.38
PM7_Global_Hardness_ev5.19
PM7_Global_Softness_ev0.1926782273603083
PM7_Chemical_Potential_ev-4.309
PM7_Electronigativity_ev4.309
PM7_Back_Donation_Energy_ev-1.2975
PM7_Electrophilicity_ev1.788774662813102
OPENEYE_Name[(1~{S})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-21,25-28,30-32,35,41,44,56H,4-6,9,12-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3
InChI_3D1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-21,25-28,30-32,35,41,44,56H,4-6,9,12-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,44-41-/t56-/m1/s1
AuxInfo1/0/N:24,25,26,34,35,43,15,16,50,9,10,46,29,30,38,5,7,19,3,8,13,27,32,33,1,12,14,2,28,18,20,4,37,39,6,45,47,31,51,52,11,55,56,17,53,54,36,48,49,44,40,41,42,57,58,59,21,22,23,60,61,62,63,64,65/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;;w9;w10;w11;w12;w13;w14;;;;;;;s1s3;s2s4;s5s9;s7s10;s6s11;s8s12;s13s14;s15s24;s16s25;s17;s18;s19;s20;s21;s22;s23;s26;s36s42;s37;s38;s39;s40;s41;s43s46;s45;s47;s48;s49;s51s53;s52s54;;;s57s58;d21;d22;d23;s21s57;s22s58;s23s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;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;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10.134,-15.2321,0;-11,-14.7321,0;-1.5,4.3301,0;-10.134,-17.2321,0;-5,-1.7321,0;-11,-12.7321,0;-11,11.2679,0;-11,9.2679,0;-1,5.1962,0;-9.2679,-17.7321,0;-5.5,-2.5981,0;-11.866,-12.2321,0;-11.866,11.7679,0;-10.134,8.7679,0;-11.866,-4.2321,0;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-9.2679,-19.7321,0;-11.866,16.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-10.134,-16.2321,0;-4,-1.7321,0;-11,-13.7321,0;-11,10.2679,0;-1.5,6.0622,0;-9.2679,-18.7321,0;-6.5,-2.5981,0;-11.866,-11.2321,0;-11.866,12.7679,0;-10.134,7.7679,0;-11.866,-5.2321,0;-10.134,1.7679,0;-8.5,-2.5981,0;-11.866,15.7679,0;-7.5,-2.5981,0;-11.866,-10.2321,0;-11.866,13.7679,0;-10.134,6.7679,0;-11.866,-6.2321,0;-10.134,2.7679,0;-11.866,14.7679,0;-11.866,-9.2321,0;-10.134,5.7679,0;-11.866,-7.2321,0;-10.134,3.7679,0;-11.866,-8.2321,0;-10.134,4.7679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-9.268,.2679,0;-10,-3.4641,0;-11,-3.7321,0;-11,.2679,0;-10,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-9.701,-14.9821,0;-11.433,-14.9821,0;-2,4.3301,0;-10.567,-17.4821,0;-5.25,-1.299,0;-10.567,-12.4821,0;-10.567,11.5179,0;-11.433,9.0179,0;-.5,5.1962,0;-8.8349,-17.4821,0;-5.25,-3.0311,0;-12.299,-12.4821,0;-12.299,11.5179,0;-9.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.7679,-19.7321,0;-8.7679,-19.7321,0;-9.2679,-20.2321,0;-11.366,16.7679,0;-12.366,16.7679,0;-11.866,17.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-4,-1.2321,0;-4,-2.2321,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-11.5,10.2679,0;-10.5,10.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-9.7679,-18.7321,0;-8.7679,-18.7321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-11.366,12.7679,0;-12.366,12.7679,0;-10.634,7.7679,0;-9.634,7.7679,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-9.634,1.7679,0;-10.634,1.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-12.366,15.7679,0;-11.366,15.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-11.366,13.7679,0;-12.366,13.7679,0;-10.634,6.7679,0;-9.634,6.7679,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-9.634,2.7679,0;-10.634,2.7679,0;-12.366,14.7679,0;-11.366,14.7679,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-10.634,5.7679,0;-9.634,5.7679,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-9.634,3.7679,0;-10.634,3.7679,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-10.634,4.7679,0;-9.634,4.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;
DuplicatesChEBI184904
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184904.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184904.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184904.sdf