CompChem-Database: details for selected entry

ChEBI3376 (1211)

FormulaC63H106O35
MW1423.51
InChIKeyWUSQCDWYDVFLMN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms98
Number_Rings11
Number_Bonds214
Rotat_Bonds44
Unbranched_Chain2
Chiral_Centers43
ONatoms35
HB_Donor22
HB_Acceptor22
OpenEye_HB_Donors22
OpenEye_HB_Acceptors35
Lipinski_HB_Donors22
Lipinski_HB_Acceptors35
Lipinski_Violations3
XLogP30
XLogP-4.58
logP-9.3358
PSA565.05
MR320.884
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1543.39099
PM7_Total_Energy_ev-19504.82264
PM7_Electronic_Energy_ev-296970.87026
PM7_Dipole_Debye4.98739
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.972
PM7_LUMO_Energy_ev0.796
PM7_COSMO_Area_square_ang1167.75
PM7_COSMO_Volue_cubic_ang1640.56
PM7_Electron_Affinity_ev-0.796
PM7_Ionization_Energy_ev9.972
PM7_Energy_Gap_ev10.768
PM7_Global_Hardness_ev5.384
PM7_Global_Softness_ev0.18573551263001487
PM7_Chemical_Potential_ev-4.588
PM7_Electronigativity_ev4.588
PM7_Back_Donation_Energy_ev-1.346
PM7_Electrophilicity_ev1.9548424962852897
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R})-4-[(1~{R},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{R},16~{R},18~{S})-16-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-3,4-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-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C(O4)(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)C)C)C6(C1CC(C(C6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3
InChI_3D1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,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-/m1/s1
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DuplicatesChEBI3376
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3376.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3376.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3376.sdf