CompChem-Database: details for selected entry

ChEBI190507 (104480)

FormulaC70H131N3O21
MW1350.81
InChIKeyHHICRGMNTICEDG-QIGCYLJBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms225
Number_Heavy_Atoms94
Number_Rings4
Number_Bonds228
Rotat_Bonds65
Unbranched_Chain23
Chiral_Centers21
ONatoms24
HB_Donor13
HB_Acceptor13
OpenEye_HB_Donors13
OpenEye_HB_Acceptors21
Lipinski_HB_Donors13
Lipinski_HB_Acceptors24
Lipinski_Violations4
XLogP30
XLogP11.06
logP7.7217
PSA363.44
MR359.451
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1122.8573
PM7_Total_Energy_ev-17131.88592
PM7_Electronic_Energy_ev-292211.13538
PM7_Dipole_Debye4.33206
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.324
PM7_LUMO_Energy_ev0.318
PM7_COSMO_Area_square_ang1243.87
PM7_COSMO_Volue_cubic_ang1823.81
PM7_Electron_Affinity_ev-0.318
PM7_Ionization_Energy_ev9.324
PM7_Energy_Gap_ev9.642
PM7_Global_Hardness_ev4.821
PM7_Global_Softness_ev0.20742584526031943
PM7_Chemical_Potential_ev-4.503
PM7_Electronigativity_ev4.503
PM7_Back_Donation_Energy_ev-1.20525
PM7_Electrophilicity_ev2.102987865588052
OPENEYE_Name~{N}-[(1~{S})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]heptadecyl]tetracosanamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)OCC(CCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C)O)CO)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI1/C70H131N3O21/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-54(78)73-50(41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2)45-87-67-55(71-48(4)76)59(81)66(53(92-67)46-88-69-63(85)61(83)57(79)47(3)89-69)93-68-56(72-49(5)77)60(82)65(52(44-75)91-68)94-70-64(86)62(84)58(80)51(43-74)90-70/h47,50-53,55-70,74-75,79-86H,6-46H2,1-5H3,(H,71,76)(H,72,77)(H,73,78)/f/h71-73H
InChI_3D1S/C70H131N3O21/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-54(78)73-50(41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2)45-87-67-55(71-48(4)76)59(81)66(53(92-67)46-88-69-63(85)61(83)57(79)47(3)89-69)93-68-56(72-49(5)77)60(82)65(52(44-75)91-68)94-70-64(86)62(84)58(80)51(43-74)90-70/h47,50-53,55-70,74-75,79-86H,6-46H2,1-5H3,(H,71,76)(H,72,77)(H,73,78)/t47-,50-,51+,52+,53+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68-,69+,70-/m0/s1
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DuplicatesChEBI190507
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190507.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190507.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190507.sdf