CompChem-Database: details for selected entry

ChEBI7800_s0 (3480)

FormulaC45H74O17
MW887.07
InChIKeyQZOALWMSYRBZSA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms62
Number_Rings8
Number_Bonds143
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers27
ONatoms17
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors17
Lipinski_HB_Donors9
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.47
logP0.4826
PSA263.75
MR219.248
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-788.38358
PM7_Total_Energy_ev-11548.01618
PM7_Electronic_Energy_ev-150339.51133
PM7_Dipole_Debye8.3832
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.738
PM7_LUMO_Energy_ev0.852
PM7_COSMO_Area_square_ang774.21
PM7_COSMO_Volue_cubic_ang1084.43
PM7_Electron_Affinity_ev-0.852
PM7_Ionization_Energy_ev9.738
PM7_Energy_Gap_ev10.59
PM7_Global_Hardness_ev5.295
PM7_Global_Softness_ev0.18885741265344666
PM7_Chemical_Potential_ev-4.443
PM7_Electronigativity_ev4.443
PM7_Back_Donation_Energy_ev-1.32375
PM7_Electrophilicity_ev1.8640461756373938
OPENEYE_Name(3~{S},5~{S},8~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-[(1~{S})-1-[(2~{R},5~{R},6~{R})-5-methyl-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC1(=O)CC2C3CCC(C3(CCC2C4(C1CC(CC4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)C(C7CCC(C(O7)OC8C(C(C(C(O8)C)O)O)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@H]2[C@@H]3CC[C@]3([C@@H]2CC[C@@H]3[C@@H]([C@H]2CC[C@H]([C@H](O2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3
InChI_3D1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23-,24-,25-,26+,27-,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1
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DuplicatesChEBI7800_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7800_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7800_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7800_s0.sdf