CompChem-Database: details for selected entry

ChEBI191536_s0_p7 (105328)

FormulaC45H76NO17
MW903.09
InChIKeyDMUPZSDWJVULSC-MZXVDSRONA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms139
Number_Heavy_Atoms63
Number_Rings9
Number_Bonds147
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers27
ONatoms18
HB_Donor11
HB_Acceptor10
OpenEye_HB_Donors12
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.8
logP-0.6176
PSA283.52
MR225.813
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-626.43972
PM7_Total_Energy_ev-11754.17038
PM7_Electronic_Energy_ev-151832.56792
PM7_Dipole_Debye49.10762
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.764
PM7_LUMO_Energy_ev-3.084
PM7_COSMO_Area_square_ang806.9
PM7_COSMO_Volue_cubic_ang1081.79
PM7_Electron_Affinity_ev3.084
PM7_Ionization_Energy_ev10.764
PM7_Energy_Gap_ev7.68
PM7_Global_Hardness_ev3.84
PM7_Global_Softness_ev0.2604166666666667
PM7_Chemical_Potential_ev-6.924
PM7_Electronigativity_ev6.924
PM7_Back_Donation_Energy_ev-0.96
PM7_Electrophilicity_ev6.24241875
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin-1-ium]-16-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(C[NH2+]5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)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@@]3(O2)CC[C@@H](C[NH2+]3)C)C)C)[C@H]([C@H]([C@H]1O[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)O)O)O
InChI1/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/p+1/fC45H76NO17/h46H/q+1
InChI_3D1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/p+1/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-/m0/s1
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DuplicatesChEBI191536_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p7.sdf