CompChem-Database: details for selected entry

ChEBI180885_s0 (96670)

FormulaC45H72O19
MW917.05
InChIKeyVGWBUQPQZOSEEG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms64
Number_Rings9
Number_Bonds144
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers27
ONatoms19
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors10
OpenEye_HB_Acceptors19
Lipinski_HB_Donors10
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP0.61
logP-1.5546
PSA293.21
MR219.419
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-842.08012
PM7_Total_Energy_ev-12110.59006
PM7_Electronic_Energy_ev-162945.58666
PM7_Dipole_Debye8.60682
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.629
PM7_LUMO_Energy_ev0.817
PM7_COSMO_Area_square_ang791.24
PM7_COSMO_Volue_cubic_ang1099.31
PM7_Electron_Affinity_ev-0.817
PM7_Ionization_Energy_ev9.629
PM7_Energy_Gap_ev10.446
PM7_Global_Hardness_ev5.223
PM7_Global_Softness_ev0.19146084625694046
PM7_Chemical_Potential_ev-4.406
PM7_Electronigativity_ev4.406
PM7_Back_Donation_Energy_ev-1.30575
PM7_Electrophilicity_ev1.8583990044035994
OPENEYE_Name(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{R},13~{S},16~{S},18~{S})-16-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-10-one
SMILESC1(=O)CC2C(CCC3C2(CCC(C3)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C7C1(C8C(C9(CCC(CO9)C)OC8C7)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@H]3CC(=O)[C@]3([C@@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3
InChI_3D1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45-/m0/s1
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DuplicatesChEBI180885_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180885_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180885_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180885_s0.sdf