CompChem-Database: details for selected entry

ChEBI27408_s0 (7579)

FormulaC55H83NO21
MW1094.25
InChIKeySYXUBXTYGFJFEH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms77
Number_Rings10
Number_Bonds169
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers28
ONatoms22
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP1.55
logP-0.4358
PSA345.84
MR268.176
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-843.95404
PM7_Total_Energy_ev-14261.15548
PM7_Electronic_Energy_ev-214801.14212
PM7_Dipole_Debye10.13734
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.239
PM7_LUMO_Energy_ev-0.195
PM7_COSMO_Area_square_ang894.25
PM7_COSMO_Volue_cubic_ang1290.77
PM7_Electron_Affinity_ev0.195
PM7_Ionization_Energy_ev8.239
PM7_Energy_Gap_ev8.044
PM7_Global_Hardness_ev4.022
PM7_Global_Softness_ev0.2486325211337643
PM7_Chemical_Potential_ev-4.217
PM7_Electronigativity_ev4.217
PM7_Back_Donation_Energy_ev-1.0055
PM7_Electrophilicity_ev2.210727125808056
OPENEYE_Name[(1~{R},3~{S},5~{R},6~{R},9~{S},10~{R},11~{R},14~{R},15~{R},17~{S},18~{R},20~{S},21~{R},23~{R})-21-formyl-17-hydroxy-9-[(2~{S},3~{R},4~{S},5~{S})-4-hydroxy-3,5-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-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0^{1,3}.0^{5,14}.0^{6,11}.0^{18,23}]tricosan-20-yl] 2-(methylamino)benzoate
SMILESc1ccc(c(c1)C(=O)OC2CC3(C(CC2(C=O)C)C45C(O4)CC6C7(CCC(C(C7CCC6(C5(CC3O)C)C)(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)NC
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C[C@@H]3O[C@@]43[C@]2(C)C[C@@H]([C@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2NC)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3
InChI_3D1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51-,52+,53-,54-,55+/m1/s1
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DuplicatesChEBI27408_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27408_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27408_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27408_s0.sdf