CompChem-Database: details for selected entry

ChEBI185149 (99808)

FormulaC55H100O5
MW841.39
InChIKeyKRXYAVKIXLLAGF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds159
Rotat_Bonds50
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP19.59
logP17.5663
PSA61.83
MR268.258
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-377.75314
PM7_Total_Energy_ev-9585.50545
PM7_Electronic_Energy_ev-139932.64092
PM7_Dipole_Debye1.01317
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.559
PM7_LUMO_Energy_ev0.916
PM7_COSMO_Area_square_ang899.57
PM7_COSMO_Volue_cubic_ang1311.84
PM7_Electron_Affinity_ev-0.916
PM7_Ionization_Energy_ev9.559
PM7_Energy_Gap_ev10.475
PM7_Global_Hardness_ev5.2375
PM7_Global_Softness_ev0.1909307875894988
PM7_Chemical_Potential_ev-4.3215
PM7_Electronigativity_ev4.3215
PM7_Back_Donation_Energy_ev-1.309375
PM7_Electrophilicity_ev1.7828508114558472
OPENEYE_Name[(1~{R})-1-(octadecoxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCC
InChI1/C55H100O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-53(52-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h15,18,24,26,29,31,37,40,53H,4-14,16-17,19-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3
InChI_3D1S/C55H100O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-53(52-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h15,18,24,26,29,31,37,40,53H,4-14,16-17,19-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b18-15-,26-24-,31-29-,40-37-/t53-/m1/s1
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DuplicatesChEBI185149
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185149.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185149.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185149.sdf