CompChem-Database: details for selected entry

ChEBI191180 (105041)

FormulaC41H69N3O30
MW1084
InChIKeyDXFIWDWBCCGGKW-JVIHBZFFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms74
Number_Rings6
Number_Bonds148
Rotat_Bonds37
Unbranched_Chain2
Chiral_Centers29
ONatoms33
HB_Donor19
HB_Acceptor19
OpenEye_HB_Donors19
OpenEye_HB_Acceptors30
Lipinski_HB_Donors19
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-11.36
logP-11.8572
PSA512.51
MR226.046
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1277.40632
PM7_Total_Energy_ev-15384.34803
PM7_Electronic_Energy_ev-216953.75163
PM7_Dipole_Debye4.29817
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.708
PM7_LUMO_Energy_ev0.282
PM7_COSMO_Area_square_ang862.77
PM7_COSMO_Volue_cubic_ang1200.45
PM7_Electron_Affinity_ev-0.282
PM7_Ionization_Energy_ev9.708
PM7_Energy_Gap_ev9.99
PM7_Global_Hardness_ev4.995
PM7_Global_Softness_ev0.2002002002002002
PM7_Chemical_Potential_ev-4.713
PM7_Electronigativity_ev4.713
PM7_Back_Donation_Energy_ev-1.24875
PM7_Electrophilicity_ev2.2234603603603604
OPENEYE_Name~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)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]1NC(=O)C)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI1/C41H69N3O30/c1-10(50)42-19-27(59)31(17(7-48)65-36(19)63)70-38-21(44-12(3)52)28(60)32(18(8-49)69-38)71-41-35(74-39-30(62)22(54)13(53)9-64-39)33(25(57)16(6-47)68-41)72-40-34(29(61)24(56)15(5-46)67-40)73-37-20(43-11(2)51)26(58)23(55)14(4-45)66-37/h13-41,45-49,53-63H,4-9H2,1-3H3,(H,42,50)(H,43,51)(H,44,52)/f/h42-44H
InChI_3D1S/C41H69N3O30/c1-10(50)42-19-27(59)31(17(7-48)65-36(19)63)70-38-21(44-12(3)52)28(60)32(18(8-49)69-38)71-41-35(74-39-30(62)22(54)13(53)9-64-39)33(25(57)16(6-47)68-41)72-40-34(29(61)24(56)15(5-46)67-40)73-37-20(43-11(2)51)26(58)23(55)14(4-45)66-37/h13-41,45-49,53-63H,4-9H2,1-3H3,(H,42,50)(H,43,51)(H,44,52)/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+/m1/s1
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DuplicatesChEBI191180
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191180.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191180.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191180.sdf