CompChem-Database: details for selected entry

ChEBI184432 (99151)

FormulaC56H98O6
MW867.39
InChIKeyVJHOSWNDCMVTMO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds159
Rotat_Bonds50
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.27
logP17.259
PSA78.9
MR272.791
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-410.28101
PM7_Total_Energy_ev-9976.47414
PM7_Electronic_Energy_ev-152545.36966
PM7_Dipole_Debye5.61703
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.684
PM7_LUMO_Energy_ev0.768
PM7_COSMO_Area_square_ang823.45
PM7_COSMO_Volue_cubic_ang1338.14
PM7_Electron_Affinity_ev-0.768
PM7_Ionization_Energy_ev9.684
PM7_Energy_Gap_ev10.452
PM7_Global_Hardness_ev5.226
PM7_Global_Softness_ev0.19135093761959435
PM7_Chemical_Potential_ev-4.458
PM7_Electronigativity_ev4.458
PM7_Back_Donation_Energy_ev-1.3065
PM7_Electrophilicity_ev1.9014316877152697
OPENEYE_Name[(1~{S})-1-(octadecanoyloxymethyl)-2-pentadecanoyloxy-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)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI1/C56H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,38,41,53H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-37,39-40,42-52H2,1-3H3
InChI_3D1S/C56H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,38,41,53H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-37,39-40,42-52H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,41-38-/t53-/m0/s1
AuxInfo1/0/N:14,16,15,21,27,26,9,32,31,7,36,35,19,40,39,5,44,43,3,48,47,17,51,49,1,53,2,18,52,4,50,6,45,46,20,41,42,8,37,38,10,33,34,22,29,30,28,23,24,25,54,55,56,11,12,13,57,58,59,60,61,62/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s13;s15;s16;s22s25;s23;s24;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46;s48;s50;s51s52;;;s54s55;d11;d12;d13;s11s54;s12s55;s13s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-18.2321,0;-10.134,17.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-10.134,1.7679,0;-8.5,-2.5981,0;-11.866,-17.2321,0;-10.134,16.7679,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-10.134,2.7679,0;-11.866,-16.2321,0;-10.134,15.7679,0;-11.866,-7.2321,0;-10.134,3.7679,0;-11.866,-15.2321,0;-10.134,14.7679,0;-11.866,-8.2321,0;-10.134,4.7679,0;-11.866,-14.2321,0;-10.134,13.7679,0;-11.866,-9.2321,0;-10.134,5.7679,0;-11.866,-13.2321,0;-10.134,12.7679,0;-11.866,-10.2321,0;-10.134,6.7679,0;-11.866,-12.2321,0;-10.134,11.7679,0;-11.866,-11.2321,0;-10.134,7.7679,0;-10.134,10.7679,0;-10.134,8.7679,0;-10.134,9.7679,0;-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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-18.2321,0;-11.366,-18.2321,0;-11.866,-18.7321,0;-9.634,17.7679,0;-10.634,17.7679,0;-10.134,18.2679,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-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;-11.366,-17.2321,0;-12.366,-17.2321,0;-10.634,16.7679,0;-9.634,16.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-9.634,2.7679,0;-10.634,2.7679,0;-11.366,-16.2321,0;-12.366,-16.2321,0;-10.634,15.7679,0;-9.634,15.7679,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-9.634,3.7679,0;-10.634,3.7679,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-10.634,14.7679,0;-9.634,14.7679,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-9.634,4.7679,0;-10.634,4.7679,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-10.634,13.7679,0;-9.634,13.7679,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-9.634,5.7679,0;-10.634,5.7679,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-10.634,12.7679,0;-9.634,12.7679,0;-12.366,-10.2321,0;-11.366,-10.2321,0;-9.634,6.7679,0;-10.634,6.7679,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-10.634,11.7679,0;-9.634,11.7679,0;-12.366,-11.2321,0;-11.366,-11.2321,0;-9.634,7.7679,0;-10.634,7.7679,0;-10.634,10.7679,0;-9.634,10.7679,0;-9.634,8.7679,0;-10.634,8.7679,0;-10.634,9.7679,0;-9.634,9.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;
DuplicatesChEBI184432
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184432.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184432.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184432.sdf