CompChem-Database: details for selected entry

ChEBI184902 (99589)

FormulaC63H112O5
MW949.57
InChIKeyGDUXUDRMHCHQQG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms180
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds179
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.24
logP20.2391
PSA61.83
MR305.766
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-375.8557
PM7_Total_Energy_ev-10729.73033
PM7_Electronic_Energy_ev-168038.95958
PM7_Dipole_Debye0.50486
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.484
PM7_LUMO_Energy_ev0.875
PM7_COSMO_Area_square_ang964.57
PM7_COSMO_Volue_cubic_ang1504.13
PM7_Electron_Affinity_ev-0.875
PM7_Ionization_Energy_ev9.484
PM7_Energy_Gap_ev10.359
PM7_Global_Hardness_ev5.1795
PM7_Global_Softness_ev0.19306882903755188
PM7_Chemical_Potential_ev-4.3045
PM7_Electronigativity_ev4.3045
PM7_Back_Donation_Energy_ev-1.294875
PM7_Electrophilicity_ev1.788659161115938
OPENEYE_Name[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-octadecoxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C63H112O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34,38,41,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,35-37,39-40,42-60H2,1-3H3
InChI_3D1S/C63H112O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34,38,41,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,35-37,39-40,42-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,41-38-/t61-/m1/s1
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DuplicatesChEBI184902
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184902.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184902.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184902.sdf