CompChem-Database: details for selected entry

ChEBI7730 (3451)

FormulaC45H76O19
MW921.08
InChIKeySORUXVRKWOHYEO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds147
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers27
ONatoms19
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors19
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP1.09
logP-1.7792
PSA307.37
MR222.572
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-876.93873
PM7_Total_Energy_ev-12165.25116
PM7_Electronic_Energy_ev-160888.05709
PM7_Dipole_Debye3.04963
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.805
PM7_LUMO_Energy_ev0.788
PM7_COSMO_Area_square_ang787.17
PM7_COSMO_Volue_cubic_ang1101.26
PM7_Electron_Affinity_ev-0.788
PM7_Ionization_Energy_ev9.805
PM7_Energy_Gap_ev10.593
PM7_Global_Hardness_ev5.2965
PM7_Global_Softness_ev0.18880392712168412
PM7_Chemical_Potential_ev-4.5085
PM7_Electronigativity_ev4.5085
PM7_Back_Donation_Energy_ev-1.324125
PM7_Electrophilicity_ev1.9188683328613234
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},16~{S},18~{R})-16-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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-hydroxy-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(CC6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(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)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
InChI_3D1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,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-/m1/s1
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DuplicatesChEBI7730;ChEBI184112_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7730.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7730.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7730.sdf