CompChem-Database: details for selected entry

ChEBI18195_s0 (6885)

FormulaC76H142O15
MW1295.95
InChIKeyVTTNQXWXPJHFRB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms233
Number_Heavy_Atoms91
Number_Rings2
Number_Bonds234
Rotat_Bonds72
Unbranched_Chain15
Chiral_Centers14
ONatoms15
HB_Donor8
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors13
Lipinski_HB_Donors8
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP21.69
logP16.3558
PSA242.13
MR377.389
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-941.50751
PM7_Total_Energy_ev-15687.83773
PM7_Electronic_Energy_ev-318313.30777
PM7_Dipole_Debye5.11308
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.406
PM7_LUMO_Energy_ev0.858
PM7_COSMO_Area_square_ang1010.23
PM7_COSMO_Volue_cubic_ang1917.9
PM7_Electron_Affinity_ev-0.858
PM7_Ionization_Energy_ev9.406
PM7_Energy_Gap_ev10.264
PM7_Global_Hardness_ev5.132
PM7_Global_Softness_ev0.19485580670303976
PM7_Chemical_Potential_ev-4.274
PM7_Electronigativity_ev4.274
PM7_Back_Donation_Energy_ev-1.283
PM7_Electrophilicity_ev1.7797229150428682
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(~{E},2~{R},3~{R})-3-hydroxy-2-tetradecyl-octadec-11-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (~{E},2~{R},3~{R})-3-hydroxy-2-tetradecyl-octadec-11-enoate
SMILESC(=CCCCCCCCC(C(C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)C(CCCCCCCCCCCCCC)C(CCCCCCCC=CCCCCCC)O)O)O)O)O)O)O)CCCCCCCCCCCCCC)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H]([C@@H](CCCCCCC/C=C/CCCCCC)O)CCCCCCCCCCCCCC)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)[C@@H](CCCCCCC/C=C/CCCCCC)O
InChI1/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3
InChI_3D1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
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DuplicatesChEBI18195_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18195_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18195_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18195_s0.sdf