CompChem-Database: details for selected entry

ChEBI187129_s0 (101574)

FormulaC41H75O10P
MW759.01
InChIKeyOJRIFOSFBHNDES-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds126
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.97
logP10.3891
PSA158.63
MR214.668
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-600.281
PM7_Total_Energy_ev-9181.88412
PM7_Electronic_Energy_ev-123266.08053
PM7_Dipole_Debye4.84734
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.831
PM7_LUMO_Energy_ev-0.509
PM7_COSMO_Area_square_ang662.7
PM7_COSMO_Volue_cubic_ang1097.39
PM7_Electron_Affinity_ev0.509
PM7_Ionization_Energy_ev9.831
PM7_Energy_Gap_ev9.322
PM7_Global_Hardness_ev4.661
PM7_Global_Softness_ev0.21454623471358078
PM7_Chemical_Potential_ev-5.17
PM7_Electronigativity_ev5.17
PM7_Back_Donation_Energy_ev-1.16525
PM7_Electrophilicity_ev2.8672924265179147
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38-39,42-43H,3-10,12,14-16,19,22-37H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38-39,42-43H,3-10,12,14-16,19,22-37H2,1-2H3,(H,46,47)/b13-11-,18-17-,21-20-/t38-,39+/m0/s1
AuxInfo1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,35,1,2,12,4,6,33,14,31,20,29,25,26,27,21,22,15,16,36,38,37,39,40,41,7,8,45,46,42,43,44,47,48,50,51,49,52/E:(46,47)/F:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,35,1,2,12,4,6,33,14,31,20,29,25,26,27,21,22,15,16,36,38,37,39,40,41,7,8,45,46,42,43,47,44,48,50,51,49,52/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30;s31;s32;s33s34;;;;;s36s38;s37s39;d7;d8;;s36;s40;;s7s37;s8s41;s38;s39;d44s47s50s51;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s41;s45;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-12.366,-17.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-16.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-15.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-14.366,0;-12.366,-7.366,0;-12.366,-13.366,0;-12.366,-8.366,0;-12.366,-12.366,0;-12.366,-9.366,0;-12.366,-11.366,0;-12.366,-10.366,0;-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;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-17.366,0;-11.866,-17.366,0;-12.366,-17.866,0;-.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;-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;-11.866,-16.366,0;-12.866,-16.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-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;-11.866,-15.366,0;-12.866,-15.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-14.366,0;-12.866,-14.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-10.366,0;-11.866,-10.366,0;-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;
DuplicatesChEBI187129_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187129_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187129_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187129_s0.sdf