CompChem-Database: details for selected entry

ChEBI182827_s0 (97780)

FormulaC49H74O17
MW935.11
InChIKeyAHAVBLFKEFJGPY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds147
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers22
ONatoms17
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors16
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations2
XLogP30
XLogP4.38
logP3.3515
PSA227.59
MR235.379
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-727.66401
PM7_Total_Energy_ev-12037.6164
PM7_Electronic_Energy_ev-158303.74664
PM7_Dipole_Debye5.54908
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.633
PM7_LUMO_Energy_ev-0.538
PM7_COSMO_Area_square_ang826.78
PM7_COSMO_Volue_cubic_ang1129.21
PM7_Electron_Affinity_ev0.538
PM7_Ionization_Energy_ev9.633
PM7_Energy_Gap_ev9.095
PM7_Global_Hardness_ev4.5475
PM7_Global_Softness_ev0.2199010445299615
PM7_Chemical_Potential_ev-5.0855
PM7_Electronigativity_ev5.0855
PM7_Back_Donation_Energy_ev-1.136875
PM7_Electrophilicity_ev2.843574518966465
OPENEYE_Name[(3~{S},5~{R},8~{R},9~{R},10~{S},12~{R},13~{R},14~{S},17~{S})-17-acetyl-3-[(2~{S},4~{R},5~{S},6~{S})-5-[(2~{R},4~{R},5~{S},6~{S})-5-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESc1ccc(cc1)C(=O)OC2CC3C4(CCC(CC4CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)C
Canonical_SMILESCO[C@@H]1C[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]2([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3([C@@]2(O)CC[C@@]3(O)C(=O)C)C)O)C)O[C@H]([C@@H]1O[C@@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)OC)O)C
InChI1/C49H74O17/c1-25-38(51)42(59-9)39(52)44(62-25)66-41-27(3)61-37(23-33(41)58-8)65-40-26(2)60-36(22-32(40)57-7)63-31-16-17-45(5)30(21-31)15-18-48(55)34(45)24-35(64-43(53)29-13-11-10-12-14-29)46(6)47(54,28(4)50)19-20-49(46,48)56/h10-14,25-27,30-42,44,51-52,54-56H,15-24H2,1-9H3
InChI_3D1S/C49H74O17/c1-25-38(51)42(59-9)39(52)44(62-25)66-41-27(3)61-37(23-33(41)58-8)65-40-26(2)60-36(22-32(40)57-7)63-31-16-17-45(5)30(21-31)15-18-48(55)34(45)24-35(64-43(53)29-13-11-10-12-14-29)46(6)47(54,28(4)50)19-20-49(46,48)56/h10-14,25-27,30-42,44,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,30+,31-,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46-,47+,48+,49-/m0/s1
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DuplicatesChEBI182827_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182827_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182827_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182827_s0.sdf