CompChem-Database: details for selected entry

ChEBI186069_s0 (100630)

FormulaC48H81O10P
MW849.14
InChIKeyURNLHHJOWDGNKX-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-543.76743
PM7_Total_Energy_ev-10120.66472
PM7_Electronic_Energy_ev-146534.75476
PM7_Dipole_Debye6.48902
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.618
PM7_LUMO_Energy_ev-0.293
PM7_COSMO_Area_square_ang733.5
PM7_COSMO_Volue_cubic_ang1106.86
PM7_Electron_Affinity_ev0.293
PM7_Ionization_Energy_ev9.618
PM7_Energy_Gap_ev9.325
PM7_Global_Hardness_ev4.6625
PM7_Global_Softness_ev0.21447721179624665
PM7_Chemical_Potential_ev-4.9555
PM7_Electronigativity_ev4.9555
PM7_Back_Donation_Energy_ev-1.165625
PM7_Electrophilicity_ev2.633456327077748
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
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/h5,7,11,13,17-20,22,24,27,29,33,35,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-44H2,1-2H3,(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/h5,7,11,13,17-20,22,24,27,29,33,35,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t45-,46+/m0/s1
AuxInfo1/1/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,21,32,6,36,8,40,23,42,10,41,12,37,25,33,28,29,43,45,44,46,47,48,15,16,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,21,32,6,36,8,40,23,42,10,41,12,37,25,33,28,29,43,45,44,46,47,48,15,16,52,53,49,50,54,51,55,57,58,56,59/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-5,20.6603,0;-5.866,20.1603,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5,28.6603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-5,21.6603,0;-5.866,19.1603,0;-7,6.9282,0;-5.866,11.1603,0;-5,27.6603,0;-5,22.6603,0;-5.866,18.1603,0;-5.866,12.1603,0;-5,26.6603,0;-5,23.6603,0;-5.866,17.1603,0;-5.866,13.1603,0;-5,25.6603,0;-5,24.6603,0;-5.866,16.1603,0;-5.866,14.1603,0;-5.866,15.1603,0;-2,12.6603,0;-6,8.6603,0;-2,10.6603,0;-4,8.6603,0;-2,11.6603,0;-5,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1,8.6603,0;-2,13.6603,0;-1,11.6603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-2,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.567,20.4103,0;-6.299,20.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,28.6603,0;-4.5,28.6603,0;-5,29.1603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-5.5,21.6603,0;-4.5,21.6603,0;-5.366,19.1603,0;-6.366,19.1603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,27.6603,0;-5.5,27.6603,0;-5.5,22.6603,0;-4.5,22.6603,0;-5.366,18.1603,0;-6.366,18.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,26.6603,0;-5.5,26.6603,0;-5.5,23.6603,0;-4.5,23.6603,0;-5.366,17.1603,0;-6.366,17.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,25.6603,0;-5.5,25.6603,0;-5.5,24.6603,0;-4.5,24.6603,0;-5.366,16.1603,0;-6.366,16.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,15.1603,0;-6.366,15.1603,0;-2.5,12.6603,0;-1.5,12.6603,0;-6,8.1603,0;-6,9.1603,0;-1.5,10.6603,0;-2.5,10.6603,0;-4,9.1603,0;-4,8.1603,0;-2.5,11.6603,0;-5,8.1603,0;-2.433,13.9103,0;-.75,12.0933,0;-1.567,7.4103,0;
DuplicatesChEBI186069_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186069_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186069_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186069_s0.sdf