CompChem-Database: details for selected entry

ChEBI192176 (105830)

FormulaC72H122O61
MW1963.72
InChIKeyGVLLXJWXCIPCSR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms255
Number_Heavy_Atoms133
Number_Rings12
Number_Bonds266
Rotat_Bonds72
Unbranched_Chain2
Chiral_Centers60
ONatoms61
HB_Donor38
HB_Acceptor38
OpenEye_HB_Donors38
OpenEye_HB_Acceptors61
Lipinski_HB_Donors38
Lipinski_HB_Acceptors61
Lipinski_Violations3
XLogP30
XLogP-21.84
logP-27.1552
PSA981.03
MR391.953
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2544.19103
PM7_Total_Energy_ev-28498.23115
PM7_Electronic_Energy_ev-549748.51458
PM7_Dipole_Debye14.42761
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.6
PM7_LUMO_Energy_ev0.557
PM7_COSMO_Area_square_ang1429.52
PM7_COSMO_Volue_cubic_ang2172.87
PM7_Electron_Affinity_ev-0.557
PM7_Ionization_Energy_ev9.6
PM7_Energy_Gap_ev10.157
PM7_Global_Hardness_ev5.0785
PM7_Global_Softness_ev0.19690853598503494
PM7_Chemical_Potential_ev-4.5215
PM7_Electronigativity_ev4.5215
PM7_Back_Donation_Energy_ev-1.269625
PM7_Electrophilicity_ev2.0127953381904105
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)OC5C(C(C(OC5CO)OC6C(C(C(OC6CO)OC7C(C(C(OC7CO)OC8C(C(C(OC8CO)OC9C(C(C(OC9CO)OC1C(C(C(OC1CO)OC1C(C(C(OC1CO)OC1C(C(C(OC1CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C72H122O61/c73-1-13-25(85)26(86)39(99)62(112-13)124-51-15(3-75)114-64(41(101)28(51)88)126-53-17(5-77)116-66(43(103)30(53)90)128-55-19(7-79)118-68(45(105)32(55)92)130-57-21(9-81)120-70(47(107)34(57)94)132-59-23(11-83)122-72(49(109)36(59)96)133-60-24(12-84)121-71(48(108)37(60)97)131-58-22(10-82)119-69(46(106)35(58)95)129-56-20(8-80)117-67(44(104)33(56)93)127-54-18(6-78)115-65(42(102)31(54)91)125-52-16(4-76)113-63(40(100)29(52)89)123-50-14(2-74)111-61(110)38(98)27(50)87/h13-110H,1-12H2
InChI_3D1S/C72H122O61/c73-1-13-25(85)26(86)39(99)62(112-13)124-51-15(3-75)114-64(41(101)28(51)88)126-53-17(5-77)116-66(43(103)30(53)90)128-55-19(7-79)118-68(45(105)32(55)92)130-57-21(9-81)120-70(47(107)34(57)94)132-59-23(11-83)122-72(49(109)36(59)96)133-60-24(12-84)121-71(48(108)37(60)97)131-58-22(10-82)119-69(46(106)35(58)95)129-56-20(8-80)117-67(44(104)33(56)93)127-54-18(6-78)115-65(42(102)31(54)91)125-52-16(4-76)113-63(40(100)29(52)89)123-50-14(2-74)111-61(110)38(98)27(50)87/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,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-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
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DuplicatesChEBI192176
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192176.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192176.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192176.sdf