CompChem-Database: details for selected entry

ChEBI182570_s0 (97623)

FormulaC40H74O13
MW763.02
InChIKeyPBYPZVMETKFGQR-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds126
Rotat_Bonds44
Unbranched_Chain5
Chiral_Centers8
ONatoms13
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.63
logP6.0529
PSA217.35
MR205.83
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-747.43377
PM7_Total_Energy_ev-9756.56973
PM7_Electronic_Energy_ev-129909.02442
PM7_Dipole_Debye4.14588
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.332
PM7_LUMO_Energy_ev0.727
PM7_COSMO_Area_square_ang743.1
PM7_COSMO_Volue_cubic_ang1035.84
PM7_Electron_Affinity_ev-0.727
PM7_Ionization_Energy_ev10.332
PM7_Energy_Gap_ev11.059
PM7_Global_Hardness_ev5.5295
PM7_Global_Softness_ev0.18084817795460711
PM7_Chemical_Potential_ev-4.8025
PM7_Electronigativity_ev4.8025
PM7_Back_Donation_Energy_ev-1.382375
PM7_Electrophilicity_ev2.0855417533230853
OPENEYE_Name(3~{R},5~{S})-5-[(3~{R},5~{R})-5-[(3~{S},5~{S})-5-[(3~{S},5~{S})-3,5-dihydroxydecanoyl]oxy-3-hydroxy-decanoyl]oxy-3-hydroxy-decanoyl]oxy-3-hydroxy-decanoic acid
SMILESC(=O)(CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)O)O)O)O)O
Canonical_SMILESCCCCC[C@@H](C[C@@H](CC(=O)O[C@H](C[C@@H](CC(=O)O[C@@H](C[C@H](CC(=O)O[C@H](C[C@H](CC(=O)O)O)CCCCC)O)CCCCC)O)CCCCC)O)O
InChI1/C40H74O13/c1-5-9-13-17-29(41)21-30(42)26-38(48)52-35(19-15-11-7-3)23-32(44)28-40(50)53-36(20-16-12-8-4)24-33(45)27-39(49)51-34(18-14-10-6-2)22-31(43)25-37(46)47/h29-36,41-45H,5-28H2,1-4H3,(H,46,47)/f/h46H
InChI_3D1S/C40H74O13/c1-5-9-13-17-29(41)21-30(42)26-38(48)52-35(19-15-11-7-3)23-32(44)28-40(50)53-36(20-16-12-8-4)24-33(45)27-39(49)51-34(18-14-10-6-2)22-31(43)25-37(46)47/h29-36,41-45H,5-28H2,1-4H3,(H,46,47)/t29-,30-,31+,32-,33+,34-,35-,36+/m0/s1
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DuplicatesChEBI182570_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182570_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182570_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182570_s0.sdf