CompChem-Database: details for selected entry

ChEBI5579 (2370)

FormulaC47H78O18
MW931.12
InChIKeyKHPWSKNLAFECBO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings7
Number_Bonds149
Rotat_Bonds25
Unbranched_Chain3
Chiral_Centers23
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.45
logP-0.2071
PSA294.98
MR231.259
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-812.02761
PM7_Total_Energy_ev-12141.75367
PM7_Electronic_Energy_ev-163091.55607
PM7_Dipole_Debye9.135
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.293
PM7_LUMO_Energy_ev0.657
PM7_COSMO_Area_square_ang810.12
PM7_COSMO_Volue_cubic_ang1150.25
PM7_Electron_Affinity_ev-0.657
PM7_Ionization_Energy_ev9.293
PM7_Energy_Gap_ev9.95
PM7_Global_Hardness_ev4.975
PM7_Global_Softness_ev0.20100502512562815
PM7_Chemical_Potential_ev-4.318
PM7_Electronigativity_ev4.318
PM7_Back_Donation_Energy_ev-1.24375
PM7_Electrophilicity_ev1.873881809045226
OPENEYE_Name(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-3-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-[(1~{S})-1-hydroxy-5-methyl-1-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]hex-4-enyl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC(=C(C)C)CCC(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C=O)C)C)(COC7C(C(C(C(O7)CO)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3
InChI_3D1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-/m1/s1
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DuplicatesChEBI5579
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5579.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5579.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5579.sdf