CompChem-Database: details for selected entry

ChEBI190229_s0 (104326)

FormulaC44H81O10P
MW801.09
InChIKeyNTCHXGOCSXKGSD-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds135
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.45
logP11.5594
PSA158.63
MR229.089
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-611.85168
PM7_Total_Energy_ev-9631.67976
PM7_Electronic_Energy_ev-133239.65111
PM7_Dipole_Debye3.21769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.591
PM7_LUMO_Energy_ev-0.672
PM7_COSMO_Area_square_ang724.84
PM7_COSMO_Volue_cubic_ang1140.66
PM7_Electron_Affinity_ev0.672
PM7_Ionization_Energy_ev9.591
PM7_Energy_Gap_ev8.919
PM7_Global_Hardness_ev4.4595
PM7_Global_Softness_ev0.22424038569346338
PM7_Chemical_Potential_ev-5.1315
PM7_Electronigativity_ev5.1315
PM7_Back_Donation_Energy_ev-1.114875
PM7_Electrophilicity_ev2.9523816851664986
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] icosanoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41-42,45-46H,3-5,7,9-11,13,15-17,19-20,22-40H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41-42,45-46H,3-5,7,9-11,13,15-17,19-20,22-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,21-18-/t41-,42+/m0/s1
AuxInfo1/1/N:10,9,17,13,21,5,25,3,28,11,30,1,32,2,34,12,36,4,38,37,6,35,14,33,18,31,22,29,26,27,23,24,19,20,15,16,39,41,40,42,43,44,7,8,48,49,45,46,47,50,51,53,54,52,55/E:(49,50)/F:10,9,17,13,21,5,25,3,28,11,30,1,32,2,34,12,36,4,38,37,6,35,14,33,18,31,22,29,26,27,23,24,19,20,15,16,39,41,40,42,43,44,7,8,48,49,45,46,50,47,51,53,54,52,55/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;s36s37;;;;;s39s41;s40s42;d7;d8;;s39;s43;;s7s40;s8s44;s41;s42;d47s50s53s54;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;s41;s42;s42;s43;s44;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;-12.634,19.634,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-12.634,18.634,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-12.634,17.634,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-12.634,16.634,0;-7,-1.7321,0;-12.634,4.634,0;-12.634,15.634,0;-12.634,5.634,0;-12.634,14.634,0;-12.634,6.634,0;-12.634,13.634,0;-12.634,7.634,0;-12.634,12.634,0;-12.634,8.634,0;-12.634,11.634,0;-12.634,9.634,0;-12.634,10.634,0;-16.5,3.134,0;-12.5,-.866,0;-16.5,1.134,0;-14.5,-.866,0;-16.5,2.134,0;-13.5,-.866,0;-11.5,-2.5981,0;-11.768,.134,0;-17.5,-.866,0;-16.5,4.134,0;-17.5,2.134,0;-16.5,-1.866,0;-11.5,-.866,0;-13.5,.134,0;-16.5,.134,0;-15.5,-.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;-12.134,19.634,0;-13.134,19.634,0;-12.634,20.134,0;-.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;-13.134,18.634,0;-12.134,18.634,0;-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;-13.134,17.634,0;-12.134,17.634,0;-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;-13.134,16.634,0;-12.134,16.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-13.134,15.634,0;-12.134,15.634,0;-12.134,5.634,0;-13.134,5.634,0;-13.134,14.634,0;-12.134,14.634,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,13.634,0;-12.134,13.634,0;-12.134,7.634,0;-13.134,7.634,0;-13.134,12.634,0;-12.134,12.634,0;-12.134,8.634,0;-13.134,8.634,0;-13.134,11.634,0;-12.134,11.634,0;-12.134,9.634,0;-13.134,9.634,0;-13.134,10.634,0;-12.134,10.634,0;-16,3.134,0;-17,3.134,0;-12.5,-1.366,0;-12.5,-.366,0;-17,1.134,0;-16,1.134,0;-14.5,-.366,0;-14.5,-1.366,0;-16,2.134,0;-13.5,-1.366,0;-16.067,4.384,0;-17.75,2.567,0;-16.933,-2.116,0;
DuplicatesChEBI190229_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190229_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190229_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190229_s0.sdf