CompChem-Database: details for selected entry

ChEBI185457_s0 (100087)

FormulaC42H78O13P2
MW853.02
InChIKeyYIYLOIJYHDFGPQ-YQENEGPONA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds134
Rotat_Bonds47
Unbranched_Chain17
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP11.11
logP10.8962
PSA214.97
MR230.385
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-802.00306
PM7_Total_Energy_ev-10410.14122
PM7_Electronic_Energy_ev-138879.8707
PM7_Dipole_Debye3.46858
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.369
PM7_LUMO_Energy_ev-0.66
PM7_COSMO_Area_square_ang766.43
PM7_COSMO_Volue_cubic_ang1174.06
PM7_Electron_Affinity_ev0.66
PM7_Ionization_Energy_ev9.369
PM7_Energy_Gap_ev8.709
PM7_Global_Hardness_ev4.3545
PM7_Global_Softness_ev0.22964749110115973
PM7_Chemical_Potential_ev-5.0145
PM7_Electronigativity_ev5.0145
PM7_Back_Donation_Energy_ev-1.088625
PM7_Electrophilicity_ev2.8872672235618326
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] octadecanoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39-40,43H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H
InChI_3D1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39-40,43H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,19-17-/t39-,40+/m0/s1
AuxInfo1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,34,4,36,6,35,14,33,18,31,22,29,26,27,23,24,19,20,15,16,39,40,37,38,42,41,7,8,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,34,4,36,6,35,14,33,18,31,22,29,26,27,23,24,19,20,15,16,39,40,37,38,42,41,7,8,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s38;s39s40;d7;d8;;;s42;;;;s7s37;s8s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;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;s40;s41;s42;s47;s48;s49;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-12.634,17.634,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-12.634,16.634,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-12.634,15.634,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-12.634,14.634,0;-7,-1.7321,0;-12.634,4.634,0;-12.634,13.634,0;-12.634,5.634,0;-12.634,12.634,0;-12.634,6.634,0;-12.634,11.634,0;-12.634,7.634,0;-12.634,10.634,0;-12.634,8.634,0;-12.634,9.634,0;-12.5,-.866,0;-14.5,-.866,0;-16.5,-4.866,0;-16.5,-2.866,0;-13.5,-.866,0;-16.5,-3.866,0;-11.5,-2.5981,0;-11.768,.134,0;-16.5,-7.866,0;-16.5,.134,0;-15.5,-3.866,0;-15.5,-6.866,0;-17.5,-6.866,0;-17.5,-.866,0;-11.5,-.866,0;-13.5,.134,0;-16.5,-5.866,0;-15.5,-.866,0;-16.5,-1.866,0;-16.5,-6.866,0;-16.5,-.866,0;.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;-12.134,17.634,0;-13.134,17.634,0;-12.634,18.134,0;-.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;-12.134,1.634,0;-13.134,1.634,0;-13.134,16.634,0;-12.134,16.634,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-13.134,15.634,0;-12.134,15.634,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-13.134,14.634,0;-12.134,14.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-13.134,13.634,0;-12.134,13.634,0;-12.134,5.634,0;-13.134,5.634,0;-13.134,12.634,0;-12.134,12.634,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,11.634,0;-12.134,11.634,0;-12.134,7.634,0;-13.134,7.634,0;-13.134,10.634,0;-12.134,10.634,0;-12.134,8.634,0;-13.134,8.634,0;-13.134,9.634,0;-12.134,9.634,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-17,-4.866,0;-16,-4.866,0;-16,-2.866,0;-17,-2.866,0;-13.5,-1.366,0;-17,-3.866,0;-15.25,-4.299,0;-15.25,-7.299,0;-17.75,-6.433,0;-17.75,-.433,0;
DuplicatesChEBI185457_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185457_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185457_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185457_s0.sdf