CompChem-Database: details for selected entry

ChEBI186628_s0 (101139)

FormulaC48H87O10P
MW855.18
InChIKeyUSJNPOLXUPYEBC-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds145
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.36
logP12.8958
PSA158.63
MR247.843
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-615.71338
PM7_Total_Energy_ev-10203.867
PM7_Electronic_Energy_ev-152057.12197
PM7_Dipole_Debye3.82496
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.447
PM7_LUMO_Energy_ev-0.543
PM7_COSMO_Area_square_ang734.16
PM7_COSMO_Volue_cubic_ang1210.15
PM7_Electron_Affinity_ev0.543
PM7_Ionization_Energy_ev9.447
PM7_Energy_Gap_ev8.904
PM7_Global_Hardness_ev4.452
PM7_Global_Softness_ev0.22461814914645103
PM7_Chemical_Potential_ev-4.995
PM7_Electronigativity_ev4.995
PM7_Back_Donation_Energy_ev-1.113
PM7_Electrophilicity_ev2.8021142183288408
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C48H87O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,26,28,45-46,49-50H,3-11,13,15-17,19,23-25,27,29-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C48H87O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,26,28,45-46,49-50H,3-11,13,15-17,19,23-25,27,29-44H2,1-2H3,(H,53,54)/b14-12-,20-18-,22-21-,28-26-/t45-,46+/m0/s1
AuxInfo1/1/N:12,11,22,21,30,29,36,23,40,15,42,5,38,3,33,13,26,1,18,2,8,7,14,17,25,4,32,6,37,16,41,24,39,31,34,35,27,28,19,20,43,45,44,46,47,48,9,10,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:12,11,22,21,30,29,36,23,40,15,42,5,38,3,33,13,26,1,18,2,8,7,14,17,25,4,32,6,37,16,41,24,39,31,34,35,27,28,19,20,43,45,44,46,47,48,9,10,52,53,49,50,54,51,55,57,58,56,59/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27;s28s31;s30;s32;s33;s34;s36;s37s39;s38s40;;;;;s43s45;s44s46;d9;d10;;s43;s47;;s9s44;s10s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s48;s52;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-13.366,0;-11.5,-13.866,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-11.5,-23.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-12.366,0;-11.5,-14.866,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-11.5,-22.866,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-11.366,0;-11.5,-15.866,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-11.5,-21.866,0;-6,-1.7321,0;-12.366,-10.366,0;-11.5,-16.866,0;-12.366,-6.366,0;-7,-1.7321,0;-11.5,-20.866,0;-12.366,-9.366,0;-11.5,-17.866,0;-12.366,-7.366,0;-11.5,-19.866,0;-12.366,-8.366,0;-11.5,-18.866,0;-7.5,2.134,0;-11.5,-1.866,0;-9.5,2.134,0;-11.5,.134,0;-8.5,2.134,0;-11.5,-.866,0;-13.232,-2.866,0;-10.5,-2.5981,0;-11.5,3.134,0;-6.5,2.134,0;-8.5,3.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-10.5,2.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-12.799,-13.616,0;-11.067,-13.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-23.866,0;-11,-23.866,0;-11.5,-24.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-11.866,-12.366,0;-12.866,-12.366,0;-12,-14.866,0;-11,-14.866,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11,-22.866,0;-12,-22.866,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-11.866,-11.366,0;-12.866,-11.366,0;-12,-15.866,0;-11,-15.866,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11,-21.866,0;-12,-21.866,0;-6,-1.2321,0;-6,-2.2321,0;-11.866,-10.366,0;-12.866,-10.366,0;-12,-16.866,0;-11,-16.866,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11,-20.866,0;-12,-20.866,0;-11.866,-9.366,0;-12.866,-9.366,0;-12,-17.866,0;-11,-17.866,0;-12.866,-7.366,0;-11.866,-7.366,0;-11,-19.866,0;-12,-19.866,0;-11.866,-8.366,0;-12.866,-8.366,0;-12,-18.866,0;-11,-18.866,0;-7.5,1.634,0;-7.5,2.634,0;-12,-1.866,0;-11,-1.866,0;-9.5,2.634,0;-9.5,1.634,0;-11,.134,0;-12,.134,0;-8.5,1.634,0;-12,-.866,0;-6.25,1.701,0;-8.067,3.384,0;-12.75,2.567,0;
DuplicatesChEBI186628_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186628_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186628_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186628_s0.sdf