CompChem-Database: details for selected entry

ChEBI10087 (4639)

FormulaC39H62O12
MW722.91
InChIKeyHDXIQHTUNGFJIC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms113
Number_Heavy_Atoms51
Number_Rings8
Number_Bonds120
Rotat_Bonds11
Unbranched_Chain2
Chiral_Centers21
ONatoms12
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors12
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP3.2
logP2.3899
PSA176.76
MR185.2
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-556.62033
PM7_Total_Energy_ev-9172.24594
PM7_Electronic_Energy_ev-110873.80862
PM7_Dipole_Debye4.35329
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.207
PM7_LUMO_Energy_ev0.859
PM7_COSMO_Area_square_ang650.32
PM7_COSMO_Volue_cubic_ang887.98
PM7_Electron_Affinity_ev-0.859
PM7_Ionization_Energy_ev9.207
PM7_Energy_Gap_ev10.066
PM7_Global_Hardness_ev5.033
PM7_Global_Softness_ev0.1986886548778065
PM7_Chemical_Potential_ev-4.174
PM7_Electronigativity_ev4.174
PM7_Back_Donation_Energy_ev-1.25825
PM7_Electrophilicity_ev1.7308042916749453
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{S},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3
InChI_3D1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
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DuplicatesChEBI10087
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10087.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10087.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10087.sdf