CompChem-Database: details for selected entry

ChEBI180820 (96605)

FormulaC49H96O5
MW765.29
InChIKeyJNFGMOVZFAMADX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds149
Rotat_Bonds49
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP19.91
logP15.8577
PSA72.83
MR241.389
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-448.7048
PM7_Total_Energy_ev-8797.16401
PM7_Electronic_Energy_ev-110798.04519
PM7_Dipole_Debye4.50884
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.621
PM7_LUMO_Energy_ev0.864
PM7_COSMO_Area_square_ang885.03
PM7_COSMO_Volue_cubic_ang1169.35
PM7_Electron_Affinity_ev-0.864
PM7_Ionization_Energy_ev10.621
PM7_Energy_Gap_ev11.485
PM7_Global_Hardness_ev5.7425
PM7_Global_Softness_ev0.174140182847192
PM7_Chemical_Potential_ev-4.8785
PM7_Electronigativity_ev4.8785
PM7_Back_Donation_Energy_ev-1.435625
PM7_Electrophilicity_ev2.0722474749673485
OPENEYE_Name[(1~{S})-1-(docosanoyloxymethyl)-2-hydroxy-ethyl] tetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)CO
InChI1/C49H96O5/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/h47,50H,3-46H2,1-2H3
InChI_3D1S/C49H96O5/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/h47,50H,3-46H2,1-2H3/t47-/m0/s1
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DuplicatesChEBI180820
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180820.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180820.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180820.sdf