CompChem-Database: details for selected entry

ChEBI178998 (95055)

FormulaC45H74O5
MW695.08
InChIKeyIWVZSVBMYKYRSU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds123
Rotat_Bonds38
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP12.54
logP12.7293
PSA72.83
MR218.843
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-261.83184
PM7_Total_Energy_ev-8003.00166
PM7_Electronic_Energy_ev-107516.14583
PM7_Dipole_Debye3.99985
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.505
PM7_LUMO_Energy_ev0.834
PM7_COSMO_Area_square_ang667.5
PM7_COSMO_Volue_cubic_ang1066.22
PM7_Electron_Affinity_ev-0.834
PM7_Ionization_Energy_ev9.505
PM7_Energy_Gap_ev10.339
PM7_Global_Hardness_ev5.1695
PM7_Global_Softness_ev0.19344230583228553
PM7_Chemical_Potential_ev-4.3355
PM7_Electronigativity_ev4.3355
PM7_Back_Donation_Energy_ev-1.292375
PM7_Electrophilicity_ev1.8180249782377407
OPENEYE_Name[(2~{S})-3-hydroxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,43,46H,3-4,6,8-10,15-16,21,23,25-26,28,30-42H2,1-2H3
InChI_3D1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,43,46H,3-4,6,8-10,15-16,21,23,25-26,28,30-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-/m0/s1
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DuplicatesChEBI178998
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178998.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178998.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178998.sdf