CompChem-Database: details for selected entry

ChEBI185898_s0 (100483)

FormulaC50H83O10P
MW875.17
InChIKeyKYOOAKGVODNWCS-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds143
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.73
logP12.78
PSA158.63
MR255.561
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-523.30072
PM7_Total_Energy_ev-10392.75427
PM7_Electronic_Energy_ev-151678.67992
PM7_Dipole_Debye5.03426
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.513
PM7_LUMO_Energy_ev-0.473
PM7_COSMO_Area_square_ang769.61
PM7_COSMO_Volue_cubic_ang1230.11
PM7_Electron_Affinity_ev0.473
PM7_Ionization_Energy_ev9.513
PM7_Energy_Gap_ev9.04
PM7_Global_Hardness_ev4.52
PM7_Global_Softness_ev0.22123893805309736
PM7_Chemical_Potential_ev-4.993
PM7_Electronigativity_ev4.993
PM7_Back_Donation_Energy_ev-1.13
PM7_Electrophilicity_ev2.7577487831858405
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C50H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,47-48,51-52H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C50H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,47-48,51-52H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,55,56)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t47-,48+/m0/s1
AuxInfo1/1/N:20,19,33,27,37,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,30,21,35,2,38,4,40,23,42,6,44,8,43,25,41,10,39,14,36,28,31,32,45,47,46,48,49,50,17,18,54,55,51,52,53,56,57,59,60,58,61/E:(55,56)/F:20,19,33,27,37,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,30,21,35,2,38,4,40,23,42,6,44,8,43,25,41,10,39,14,36,28,31,32,45,47,46,48,49,50,17,18,54,55,51,52,56,53,57,59,60,58,61/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29;s30;s31;s33s34;s35;s36;s38;s39;s40;s41;s42s43;;;;;s45s47;s46s48;d17;d18;;s45;s49;;s17s46;s18s50;s47;s48;d53s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s47;s48;s48;s49;s50;s54;s55;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;9,20.4641,0;9,18.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;8.134,20.9641,0;9.866,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;8.134,25.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;9,19.4641,0;-5,-3.4641,0;5.5,4.3301,0;8.134,21.9641,0;9.866,16.9641,0;9.866,6.9641,0;6.5,4.3301,0;8.134,24.9641,0;8.134,22.9641,0;9.866,15.9641,0;9.866,7.9641,0;8.134,23.9641,0;9.866,14.9641,0;9.866,8.9641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;5,.4641,0;9,4.4641,0;7,.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;4,.4641,0;6,-.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;9.433,20.7141,0;8.567,18.2141,0;-6,-2.5981,0;4.25,4.7631,0;7.701,20.7141,0;10.299,18.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,25.9641,0;7.634,25.9641,0;8.134,26.4641,0;-.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;3,2.9641,0;3,3.9641,0;8.5,19.4641,0;9.5,19.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;8.634,21.9641,0;7.634,21.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;7.634,24.9641,0;8.634,24.9641,0;8.634,22.9641,0;7.634,22.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;7.634,23.9641,0;8.634,23.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;5,.9641,0;5,-.0359,0;9.5,4.4641,0;8.5,4.4641,0;7,-.0359,0;7,.9641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;3.75,.8971,0;5.567,-.7859,0;10.25,.0311,0;
DuplicatesChEBI185898_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185898_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185898_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185898_s0.sdf