CompChem-Database: details for selected entry

ChEBI36467 (11845)

FormulaC60H86O19
MW1111.33
InChIKeyVYVRIXWNTVOIRD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms79
Number_Rings13
Number_Bonds177
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers33
ONatoms19
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors19
Lipinski_HB_Donors6
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP2.8
logP2.9664
PSA241.37
MR281.834
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-728.9674
PM7_Total_Energy_ev-14138.74691
PM7_Electronic_Energy_ev-190582.35594
PM7_Dipole_Debye2.63969
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.335
PM7_LUMO_Energy_ev0.218
PM7_COSMO_Area_square_ang1014.78
PM7_COSMO_Volue_cubic_ang1313.49
PM7_Electron_Affinity_ev-0.218
PM7_Ionization_Energy_ev9.335
PM7_Energy_Gap_ev9.553
PM7_Global_Hardness_ev4.7765
PM7_Global_Softness_ev0.20935831675913325
PM7_Chemical_Potential_ev-4.5585
PM7_Electronigativity_ev4.5585
PM7_Back_Donation_Energy_ev-1.194125
PM7_Electrophilicity_ev2.1752247723228306
OPENEYE_Name(1~{R},3~{S},3'~{S},6~{R},8~{S},10~{R},12~{S},16~{R},18~{R},19~{R},20~{S},22~{R},25~{S},27~{R},29~{Z},32~{S},34~{R},36~{S},38~{R},40~{S},42~{R},43~{S},44~{S},45~{R},47~{S},48~{S},49~{S},50~{R},52~{S},54~{R},56~{R},58~{S},59~{R})-16-[(~{E},3~{S})-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethyl-spiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexaconta-4,14,23,29-tetraene-45,5'-tetrahydrofuran]-3',19,48,59-tetrol
SMILESC1=CCC2C(CC(C3(C(O2)CC4C(O3)CC(CC5C(O4)CC6C(O5)C(C(C7C(O6)C(C(C8(O7)CC(CO8)O)C)C)O)C)C)C)O)OC9C=CC2C(C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)OC9C1
Canonical_SMILESOC[C@H](/C=C/[C@H]1C=CC[C@H]2[C@H](O1)[C@@H](O)[C@H]1[C@H](O2)C[C@H]2[C@H](O1)C=C[C@H]1[C@H](O2)C=C[C@H]2[C@H](O1)C/C=CC[C@H]1[C@H](O2)C[C@@H](O)[C@]2([C@H](O1)C[C@H]1[C@H](O2)C[C@H](C)C[C@H]2[C@H](O1)C[C@@H]1O[C@H]3[C@H]([C@H]([C@@H]([C@H]1O2)C)O)O[C@]1([C@H]([C@@H]3C)C)OC[C@H](C1)O)C)O
InChI1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3
InChI_3D1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1
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DuplicatesChEBI36467
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36467.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36467.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36467.sdf