CompChem-Database: details for selected entry

ChEBI186224_s0 (100771)

FormulaC48H81O10P
MW849.14
InChIKeyFTIVPPLXBZECHX-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds139
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.4
logP12.2238
PSA158.63
MR246.421
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-548.1651
PM7_Total_Energy_ev-10120.81053
PM7_Electronic_Energy_ev-146610.69543
PM7_Dipole_Debye8.08641
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.002
PM7_LUMO_Energy_ev-0.593
PM7_COSMO_Area_square_ang714.5
PM7_COSMO_Volue_cubic_ang1206.64
PM7_Electron_Affinity_ev0.593
PM7_Ionization_Energy_ev9.002
PM7_Energy_Gap_ev8.409
PM7_Global_Hardness_ev4.2045
PM7_Global_Softness_ev0.23784040908550363
PM7_Chemical_Potential_ev-4.7975
PM7_Electronigativity_ev4.7975
PM7_Back_Donation_Energy_ev-1.051125
PM7_Electrophilicity_ev2.737068171007254
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C48H81O10P/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/h6,8,11-14,17-20,26,28,32,34,45-46,49-50H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C48H81O10P/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/h6,8,11-14,17-20,26,28,32,34,45-46,49-50H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-44H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t45-,46+/m0/s1
AuxInfo1/1/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,38,4,40,6,42,22,41,8,39,12,37,25,34,31,28,29,43,45,44,46,47,48,15,16,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,38,4,40,6,42,22,41,8,39,12,37,25,34,31,28,29,43,45,44,46,47,48,15,16,52,53,49,50,54,51,55,57,58,56,59/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28;s30s32;s33;s34;s36;s37;s38;s39;s40s41;;;;;s43s45;s44s46;d15;d16;;s43;s47;;s15s44;s16s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;-1.5,4.3301,0;-5,-1.7321,0;-11,-18.7321,0;-11,-16.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-10.134,-19.2321,0;-11.866,-16.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-10.134,-24.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-17.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-10.134,-20.2321,0;-11.866,-15.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-10.134,-23.2321,0;-7.5,-2.5981,0;-10.134,-21.2321,0;-11.866,-14.2321,0;-11.866,-6.2321,0;-10.134,-22.2321,0;-11.866,-13.2321,0;-11.866,-7.2321,0;-11.866,-12.2321,0;-11.866,-8.2321,0;-11.866,-11.2321,0;-11.866,-9.2321,0;-11.866,-10.2321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.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;-11.433,-18.9821,0;-10.567,-16.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-9.701,-18.9821,0;-12.299,-16.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-24.2321,0;-9.634,-24.2321,0;-10.134,-24.7321,0;-.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;-10.5,-17.7321,0;-11.5,-17.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.634,-20.2321,0;-9.634,-20.2321,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.634,-23.2321,0;-10.634,-23.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-21.2321,0;-9.634,-21.2321,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-9.634,-22.2321,0;-10.634,-22.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;
DuplicatesChEBI186224_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186224_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186224_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186224_s0.sdf