CompChem-Database: details for selected entry

ChEBI32050 (10001)

FormulaC53H72O24
MW1093.14
InChIKeyHCTADUCAPFYREF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms77
Number_Rings9
Number_Bonds157
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers23
ONatoms24
HB_Donor10
HB_Acceptor13
OpenEye_HB_Donors10
OpenEye_HB_Acceptors20
Lipinski_HB_Donors10
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-0.17
logP0.7939
PSA355.04
MR263.037
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-991.06187
PM7_Total_Energy_ev-14569.14554
PM7_Electronic_Energy_ev-194877.49124
PM7_Dipole_Debye9.37557
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.626
PM7_LUMO_Energy_ev-1.088
PM7_COSMO_Area_square_ang968.57
PM7_COSMO_Volue_cubic_ang1252.78
PM7_Electron_Affinity_ev1.088
PM7_Ionization_Energy_ev8.626
PM7_Energy_Gap_ev7.538
PM7_Global_Hardness_ev3.769
PM7_Global_Softness_ev0.26532236667551073
PM7_Chemical_Potential_ev-4.857
PM7_Electronigativity_ev4.857
PM7_Back_Donation_Energy_ev-0.94225
PM7_Electrophilicity_ev3.1295368798089678
OPENEYE_Name(4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-12~{a}-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,10,11-trihydroxy-4-methoxy-9-methyl-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione
SMILESc1c2cc(c(c(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)C(=O)C)O)OC)O)O)C)OC8CC(C(C(O8)C)O)OC9CC(C(C(O9)C)O)O
Canonical_SMILESCO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c1C2=O)O)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O
InChI1/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3
InChI_3D1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1
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DuplicatesChEBI32050;ChEBI82000
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32050.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32050.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32050.sdf