CompChem-Database: details for selected entry

ChEBI185383 (100016)

FormulaC49H88O5
MW757.23
InChIKeyJTRQUZDNVIYNEW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds141
Rotat_Bonds45
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP16.89
logP14.9617
PSA72.83
MR239.493
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-347.62861
PM7_Total_Energy_ev-8685.99137
PM7_Electronic_Energy_ev-113976.38134
PM7_Dipole_Debye1.89079
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.6
PM7_LUMO_Energy_ev0.973
PM7_COSMO_Area_square_ang844.57
PM7_COSMO_Volue_cubic_ang1166.63
PM7_Electron_Affinity_ev-0.973
PM7_Ionization_Energy_ev9.6
PM7_Energy_Gap_ev10.573
PM7_Global_Hardness_ev5.2865
PM7_Global_Softness_ev0.18916107065165988
PM7_Chemical_Potential_ev-4.3135
PM7_Electronigativity_ev4.3135
PM7_Back_Donation_Energy_ev-1.321625
PM7_Electrophilicity_ev1.7597921356284876
OPENEYE_Name[(1~{S})-1-[[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxymethyl]-2-hydroxy-ethyl] tetracosanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI1/C49H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3
InChI_3D1S/C49H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3/b14-12-,20-18-,27-25-,33-31-/t47-/m0/s1
AuxInfo1/0/N:12,11,21,20,27,26,30,22,32,16,34,7,36,5,38,14,40,3,42,1,44,13,46,45,2,43,4,41,15,39,6,37,8,35,17,33,23,31,28,29,24,25,18,19,47,48,49,9,10,52,50,51,53,54/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d9;d10;s47;s9s48;s10s49;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s52;/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;11.366,4.0981,0;-.5,-6.0622,0;11.366,27.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;7,3.4641,0;11.366,5.0981,0;-1,-5.1962,0;11.366,26.0981,0;-2,-3.4641,0;4,3.4641,0;6,3.4641,0;11.366,6.0981,0;-1.5,-4.3301,0;11.366,25.0981,0;5,3.4641,0;11.366,7.0981,0;11.366,24.0981,0;11.366,8.0981,0;11.366,23.0981,0;11.366,9.0981,0;11.366,22.0981,0;11.366,10.0981,0;11.366,21.0981,0;11.366,11.0981,0;11.366,20.0981,0;11.366,12.0981,0;11.366,19.0981,0;11.366,13.0981,0;11.366,18.0981,0;11.366,14.0981,0;11.366,17.0981,0;11.366,15.0981,0;11.366,16.0981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.232,3.5981,0;12.5,2.5981,0;8.5,2.5981,0;10.5,3.5981,0;.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;11.866,27.0981,0;10.866,27.0981,0;11.366,27.5981,0;-.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;11.866,5.0981,0;10.866,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,26.0981,0;11.866,26.0981,0;-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;11.866,6.0981,0;10.866,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.866,25.0981,0;11.866,25.0981,0;5,2.9641,0;5,3.9641,0;11.866,7.0981,0;10.866,7.0981,0;10.866,24.0981,0;11.866,24.0981,0;11.866,8.0981,0;10.866,8.0981,0;10.866,23.0981,0;11.866,23.0981,0;11.866,9.0981,0;10.866,9.0981,0;10.866,22.0981,0;11.866,22.0981,0;11.866,10.0981,0;10.866,10.0981,0;10.866,21.0981,0;11.866,21.0981,0;11.866,11.0981,0;10.866,11.0981,0;10.866,20.0981,0;11.866,20.0981,0;11.866,12.0981,0;10.866,12.0981,0;10.866,19.0981,0;11.866,19.0981,0;11.866,13.0981,0;10.866,13.0981,0;10.866,18.0981,0;11.866,18.0981,0;11.866,14.0981,0;10.866,14.0981,0;10.866,17.0981,0;11.866,17.0981,0;11.866,15.0981,0;10.866,15.0981,0;10.866,16.0981,0;11.866,16.0981,0;11.5,2.0981,0;11.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;10.5,2.0981,0;12.75,2.1651,0;
DuplicatesChEBI185383
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185383.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185383.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185383.sdf