CompChem-Database: details for selected entry

ChEBI184561 (99262)

FormulaC51H88O6
MW797.25
InChIKeyZFCWRLVKQZYVPK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds144
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP15.98
logP15.3085
PSA78.9
MR248.756
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-379.01577
PM7_Total_Energy_ev-9226.57938
PM7_Electronic_Energy_ev-135652.38906
PM7_Dipole_Debye1.75648
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.538
PM7_LUMO_Energy_ev0.689
PM7_COSMO_Area_square_ang760.85
PM7_COSMO_Volue_cubic_ang1216.79
PM7_Electron_Affinity_ev-0.689
PM7_Ionization_Energy_ev9.538
PM7_Energy_Gap_ev10.227
PM7_Global_Hardness_ev5.1135
PM7_Global_Softness_ev0.1955607705094358
PM7_Chemical_Potential_ev-4.4245
PM7_Electronigativity_ev4.4245
PM7_Back_Donation_Energy_ev-1.278375
PM7_Electrophilicity_ev1.914168402268505
OPENEYE_Name[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCC)CC=CCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C51H88O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-25,48H,4-6,8-9,11-14,17,21-22,26-47H2,1-3H3
InChI_3D1S/C51H88O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-25,48H,4-6,8-9,11-14,17,21-22,26-47H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,25-24-/t48-/m1/s1
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DuplicatesChEBI184561
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184561.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184561.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184561.sdf