CompChem-Database: details for selected entry

ChEBI184990 (99676)

FormulaC65H108O6
MW985.56
InChIKeyQEYTYSCNGNQBAE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms179
Number_Heavy_Atoms71
Number_Rings0
Number_Bonds178
Rotat_Bonds55
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.69
logP19.8739
PSA78.9
MR314.158
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-354.91544
PM7_Total_Energy_ev-11214.94804
PM7_Electronic_Energy_ev-178922.39213
PM7_Dipole_Debye3.13221
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.592
PM7_LUMO_Energy_ev0.817
PM7_COSMO_Area_square_ang941.96
PM7_COSMO_Volue_cubic_ang1501.46
PM7_Electron_Affinity_ev-0.817
PM7_Ionization_Energy_ev9.592
PM7_Energy_Gap_ev10.409
PM7_Global_Hardness_ev5.2045
PM7_Global_Softness_ev0.19214141608223653
PM7_Chemical_Potential_ev-4.3875
PM7_Electronigativity_ev4.3875
PM7_Back_Donation_Energy_ev-1.301125
PM7_Electrophilicity_ev1.849376140839658
OPENEYE_Name[(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] docosanoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,36,38-39,41,45,47-48,50,62H,4-8,10-11,13-16,19,22-25,28,31-35,37,40,42-44,46,49,51-61H2,1-3H3
InChI_3D1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,36,38-39,41,45,47-48,50,62H,4-8,10-11,13-16,19,22-25,28,31-35,37,40,42-44,46,49,51-61H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,39-36-,41-38-,48-45-,50-47-/t62-/m1/s1
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DuplicatesChEBI184990
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184990.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184990.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184990.sdf