CompChem-Database: details for selected entry

ChEBI187445_s0 (101867)

FormulaC44H79O10P
MW799.08
InChIKeyDFDOGWJLMKSYHP-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds133
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.79
logP11.3354
PSA158.63
MR228.615
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-586.71661
PM7_Total_Energy_ev-9604.0643
PM7_Electronic_Energy_ev-128770.00703
PM7_Dipole_Debye1.88059
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.226
PM7_LUMO_Energy_ev-0.386
PM7_COSMO_Area_square_ang766.82
PM7_COSMO_Volue_cubic_ang1121.35
PM7_Electron_Affinity_ev0.386
PM7_Ionization_Energy_ev9.226
PM7_Energy_Gap_ev8.84
PM7_Global_Hardness_ev4.42
PM7_Global_Softness_ev0.22624434389140272
PM7_Chemical_Potential_ev-4.806
PM7_Electronigativity_ev4.806
PM7_Back_Donation_Energy_ev-1.105
PM7_Electrophilicity_ev2.6128547511312217
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C44H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,41-42,45-46H,3-10,12,14-16,19,22-23,26-40H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,41-42,45-46H,3-10,12,14-16,19,22-23,26-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-,25-24-/t41-,42+/m0/s1
AuxInfo1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,1,13,2,4,15,37,6,8,35,17,33,23,31,28,29,24,25,18,19,39,41,40,42,43,44,9,10,48,49,45,46,47,50,51,53,54,52,55/E:(49,50)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,1,13,2,4,15,37,6,8,35,17,33,23,31,28,29,24,25,18,19,39,41,40,42,43,44,9,10,48,49,45,46,50,47,51,53,54,52,55/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;;s39s41;s40s42;d9;d10;;s39;s43;;s9s40;s10s44;s41;s42;d47s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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:;-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;8,3.4641,0;9.634,1.0981,0;-.5,-6.0622,0;9.634,-13.9019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;7,3.4641,0;9.634,.0981,0;-1,-5.1962,0;9.634,-12.9019,0;-2,-3.4641,0;4,3.4641,0;6,3.4641,0;9.634,-.9019,0;-1.5,-4.3301,0;9.634,-11.9019,0;5,3.4641,0;9.634,-1.9019,0;9.634,-10.9019,0;9.634,-2.9019,0;9.634,-9.9019,0;9.634,-3.9019,0;9.634,-8.9019,0;9.634,-4.9019,0;9.634,-7.9019,0;9.634,-5.9019,0;9.634,-6.9019,0;13.5,-1.4019,0;9.5,2.5981,0;13.5,.5981,0;11.5,2.5981,0;13.5,-.4019,0;10.5,2.5981,0;8.5,4.3301,0;8.768,1.5981,0;14.5,2.5981,0;13.5,-2.4019,0;14.5,-.4019,0;13.5,3.5981,0;8.5,2.5981,0;10.5,1.5981,0;13.5,1.5981,0;12.5,2.5981,0;13.5,2.5981,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,-13.9019,0;10.134,-13.9019,0;9.634,-14.4019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;7,3.9641,0;7,2.9641,0;9.134,.0981,0;10.134,.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.134,-12.9019,0;9.134,-12.9019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;6,3.9641,0;6,2.9641,0;9.134,-.9019,0;10.134,-.9019,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.134,-11.9019,0;9.134,-11.9019,0;5,2.9641,0;5,3.9641,0;9.134,-1.9019,0;10.134,-1.9019,0;10.134,-10.9019,0;9.134,-10.9019,0;9.134,-2.9019,0;10.134,-2.9019,0;10.134,-9.9019,0;9.134,-9.9019,0;9.134,-3.9019,0;10.134,-3.9019,0;10.134,-8.9019,0;9.134,-8.9019,0;9.134,-4.9019,0;10.134,-4.9019,0;10.134,-7.9019,0;9.134,-7.9019,0;9.134,-5.9019,0;10.134,-5.9019,0;10.134,-6.9019,0;9.134,-6.9019,0;13,-1.4019,0;14,-1.4019,0;9.5,3.0981,0;9.5,2.0981,0;14,.5981,0;13,.5981,0;11.5,2.0981,0;11.5,3.0981,0;13,-.4019,0;10.5,3.0981,0;13.067,-2.6519,0;14.75,-.8349,0;13.933,3.8481,0;
DuplicatesChEBI187445_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187445_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187445_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187445_s0.sdf