CompChem-Database: details for selected entry

ChEBI8414 (3785)

FormulaC54H88O23
MW1105.28
InChIKeyDQUUSJCGJNQFPG-PERKHPPCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms77
Number_Rings10
Number_Bonds174
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers30
ONatoms23
HB_Donor13
HB_Acceptor14
OpenEye_HB_Donors13
OpenEye_HB_Acceptors22
Lipinski_HB_Donors13
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP2.45
logP-1.2308
PSA363.13
MR264.508
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1033.10264
PM7_Total_Energy_ev-14613.05542
PM7_Electronic_Energy_ev-228468.40852
PM7_Dipole_Debye8.00774
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.251
PM7_LUMO_Energy_ev0.228
PM7_COSMO_Area_square_ang851.16
PM7_COSMO_Volue_cubic_ang1295.71
PM7_Electron_Affinity_ev-0.228
PM7_Ionization_Energy_ev9.251
PM7_Energy_Gap_ev9.479
PM7_Global_Hardness_ev4.7395
PM7_Global_Softness_ev0.2109927207511341
PM7_Chemical_Potential_ev-4.5115
PM7_Electronigativity_ev4.5115
PM7_Back_Donation_Energy_ev-1.184875
PM7_Electrophilicity_ev2.1472341227977636
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{S},3~{R},4~{S},5~{R},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-3-hydroxy-6-[[(1~{S},2~{R},4~{S},5~{R},8~{R},10~{S},13~{R},14~{R},17~{S},18~{R})-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy]-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1C(C(C(C(O1)OC2CCC3(C4CCC56C7CC(CCC7(CO5)C(CC6(C4(CCC3C2(C)C)C)C)O)(C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/f/h67H
InChI_3D1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1
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DuplicatesChEBI8414
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8414.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8414.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8414.sdf