CompChem-Database: details for selected entry

ChEBI184844 (99535)

FormulaC62H112O6
MW953.56
InChIKeyHVTDRKMNLXBRAC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms180
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds179
Rotat_Bonds57
Unbranched_Chain23
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP22.88
logP19.8236
PSA78.9
MR302.107
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.90923
PM7_Total_Energy_ev-10903.87309
PM7_Electronic_Energy_ev-180091.00834
PM7_Dipole_Debye3.55567
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.514
PM7_LUMO_Energy_ev0.836
PM7_COSMO_Area_square_ang887.79
PM7_COSMO_Volue_cubic_ang1526.27
PM7_Electron_Affinity_ev-0.836
PM7_Ionization_Energy_ev9.514
PM7_Energy_Gap_ev10.35
PM7_Global_Hardness_ev5.175
PM7_Global_Softness_ev0.1932367149758454
PM7_Chemical_Potential_ev-4.339
PM7_Electronigativity_ev4.339
PM7_Back_Donation_Energy_ev-1.29375
PM7_Electrophilicity_ev1.8190261835748793
OPENEYE_Name[(2~{S})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-pentadecanoyloxy-propyl] tetracosanoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI1/C62H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,35,37,42,45,59H,4-16,18-19,21-25,27,29-34,36,38-41,43-44,46-58H2,1-3H3
InChI_3D1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,35,37,42,45,59H,4-16,18-19,21-25,27,29-34,36,38-41,43-44,46-58H2,1-3H3/b20-17-,28-26-,37-35-,45-42-/t59-/m1/s1
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DuplicatesChEBI184844
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184844.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184844.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184844.sdf