CompChem-Database: details for selected entry

ChEBI177601 (93864)

FormulaC59H106O6
MW911.48
InChIKeyVWXJLMSFRQUUMS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds170
Rotat_Bonds54
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.99
logP18.6533
PSA78.9
MR287.686
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-444.20206
PM7_Total_Energy_ev-10453.98768
PM7_Electronic_Energy_ev-155918.69293
PM7_Dipole_Debye3.97701
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.575
PM7_LUMO_Energy_ev0.837
PM7_COSMO_Area_square_ang913.42
PM7_COSMO_Volue_cubic_ang1422.16
PM7_Electron_Affinity_ev-0.837
PM7_Ionization_Energy_ev9.575
PM7_Energy_Gap_ev10.412
PM7_Global_Hardness_ev5.206
PM7_Global_Softness_ev0.1920860545524395
PM7_Chemical_Potential_ev-4.369
PM7_Electronigativity_ev4.369
PM7_Back_Donation_Energy_ev-1.3015
PM7_Electrophilicity_ev1.8332847675758739
OPENEYE_Name[(2~{S})-2,3-bis[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy]propyl] icosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,30-31,56H,4-16,19,22-25,28-29,32-55H2,1-3H3
InChI_3D1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,30-31,56H,4-16,19,22-25,28-29,32-55H2,1-3H3/b20-17-,21-18-,30-26-,31-27-/t56-/m1/s1
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DuplicatesChEBI177601
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177601.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177601.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177601.sdf