CompChem-Database: details for selected entry

ChEBI186028_s0 (100601)

FormulaC42H79O9P
MW759.05
InChIKeyYYKNDZDGMAWYCS-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds130
Rotat_Bonds44
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.03
logP11.2526
PSA141.56
MR219.275
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-551.48698
PM7_Total_Energy_ev-9063.06813
PM7_Electronic_Energy_ev-112134.19689
PM7_Dipole_Debye4.21289
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.636
PM7_LUMO_Energy_ev-0.38
PM7_COSMO_Area_square_ang776.74
PM7_COSMO_Volue_cubic_ang1092.72
PM7_Electron_Affinity_ev0.38
PM7_Ionization_Energy_ev9.636
PM7_Energy_Gap_ev9.256
PM7_Global_Hardness_ev4.628
PM7_Global_Softness_ev0.21607605877268798
PM7_Chemical_Potential_ev-5.008
PM7_Electronigativity_ev5.008
PM7_Back_Donation_Energy_ev-1.157
PM7_Electrophilicity_ev2.709600691443388
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40-41,43-44H,3-5,7,9-11,13,15-17,19,21-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40-41,43-44H,3-5,7,9-11,13,15-17,19,21-39H2,1-2H3,(H,46,47)/b8-6-,14-12-,20-18-/t40-,41+/m0/s1
AuxInfo1/1/N:9,8,15,12,18,5,21,3,23,10,24,1,25,2,26,11,27,4,28,6,29,13,30,16,31,19,32,22,33,20,34,17,35,14,36,37,39,38,40,41,42,7,45,46,43,44,47,49,50,51,48,52/E:(46,47)/F:9,8,15,12,18,5,21,3,23,10,24,1,25,2,26,11,27,4,28,6,29,13,30,16,31,19,32,22,33,20,34,17,35,14,36,37,39,38,40,41,42,7,45,46,43,47,44,49,50,51,48,52/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s8;s6;s7;s9;s13;s14;s15;s16;s17;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;;;s37s39;s38s40;d7;;s37;s41;;s7s42;s36s38;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;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;s42;s45;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-20.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.5,-19.866,0;-5,-1.7321,0;-9,-1.7321,0;-12.5,-18.866,0;-6,-1.7321,0;-8,-1.7321,0;-12.5,-17.866,0;-7,-1.7321,0;-12.5,-16.866,0;-12.5,-15.866,0;-12.5,-14.866,0;-12.5,-13.866,0;-12.5,-12.866,0;-12.5,-11.866,0;-12.5,-10.866,0;-12.5,-9.866,0;-12.5,-8.866,0;-12.5,-7.866,0;-12.5,-6.866,0;-12.5,-5.866,0;-12.5,-4.866,0;-12.5,-3.866,0;-8.5,2.134,0;-12.5,-1.866,0;-10.5,2.134,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-7.5,2.134,0;-9.5,3.134,0;-13.5,2.134,0;-11.5,-.866,0;-12.5,-2.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,-20.866,0;-13,-20.866,0;-12.5,-21.366,0;-.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,-2.2321,0;-10,-1.2321,0;-13,-19.866,0;-12,-19.866,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-13,-18.866,0;-12,-18.866,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12,-17.866,0;-13,-17.866,0;-7,-1.2321,0;-7,-2.2321,0;-12,-16.866,0;-13,-16.866,0;-12,-15.866,0;-13,-15.866,0;-12,-14.866,0;-13,-14.866,0;-12,-13.866,0;-13,-13.866,0;-12,-12.866,0;-13,-12.866,0;-12,-11.866,0;-13,-11.866,0;-12,-10.866,0;-13,-10.866,0;-12,-9.866,0;-13,-9.866,0;-12,-8.866,0;-13,-8.866,0;-12,-7.866,0;-13,-7.866,0;-12,-6.866,0;-13,-6.866,0;-12,-5.866,0;-13,-5.866,0;-12,-4.866,0;-13,-4.866,0;-12,-3.866,0;-13,-3.866,0;-8.5,1.634,0;-8.5,2.634,0;-13,-1.866,0;-12,-1.866,0;-10.5,2.634,0;-10.5,1.634,0;-12,.134,0;-13,.134,0;-9.5,1.634,0;-13,-.866,0;-7.25,1.701,0;-9.067,3.384,0;-13.75,2.567,0;
DuplicatesChEBI186028_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186028_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186028_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186028_s0.sdf