CompChem-Database: details for selected entry

ChEBI190305 (104390)

FormulaC61H113N3O20
MW1208.57
InChIKeyCTSJKIQJGIJABN-VBIVYFFJNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms197
Number_Heavy_Atoms84
Number_Rings3
Number_Bonds199
Rotat_Bonds60
Unbranched_Chain23
Chiral_Centers17
ONatoms23
HB_Donor13
HB_Acceptor14
OpenEye_HB_Donors13
OpenEye_HB_Acceptors19
Lipinski_HB_Donors13
Lipinski_HB_Acceptors23
Lipinski_Violations4
XLogP30
XLogP7.79
logP5.7351
PSA362.05
MR316.78
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1039.17931
PM7_Total_Energy_ev-15487.341
PM7_Electronic_Energy_ev-239636.66512
PM7_Dipole_Debye12.95247
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.85
PM7_LUMO_Energy_ev-0.215
PM7_COSMO_Area_square_ang1154.06
PM7_COSMO_Volue_cubic_ang1612.88
PM7_Electron_Affinity_ev0.215
PM7_Ionization_Energy_ev8.85
PM7_Energy_Gap_ev8.635
PM7_Global_Hardness_ev4.3175
PM7_Global_Softness_ev0.23161551823972207
PM7_Chemical_Potential_ev-4.5325
PM7_Electronigativity_ev4.5325
PM7_Back_Donation_Energy_ev-1.079375
PM7_Electrophilicity_ev2.3791032136653154
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2~{S})-2-(tetracosanoylamino)dodecoxy]tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OCC2C(C(C(C(O2)OC3C(C(C(OC3CO)OCC(CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C)O)O)O)O)O
Canonical_SMILESCCCCCCCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C61H113N3O20/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-48(71)64-43(34-32-30-28-14-12-10-8-6-2)39-79-58-50(63-42(4)68)53(74)56(46(38-66)81-58)83-59-55(76)54(75)52(73)47(82-59)40-80-61(60(77)78)36-44(69)49(62-41(3)67)57(84-61)51(72)45(70)37-65/h43-47,49-59,65-66,69-70,72-76H,5-40H2,1-4H3,(H,62,67)(H,63,68)(H,64,71)(H,77,78)/f/h62-64,77H
InChI_3D1S/C61H113N3O20/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-48(71)64-43(34-32-30-28-14-12-10-8-6-2)39-79-58-50(63-42(4)68)53(74)56(46(38-66)81-58)83-59-55(76)54(75)52(73)47(82-59)40-80-61(60(77)78)36-44(69)49(62-41(3)67)57(84-61)51(72)45(70)37-65/h43-47,49-59,65-66,69-70,72-76H,5-40H2,1-4H3,(H,62,67)(H,63,68)(H,64,71)(H,77,78)/t43-,44-,45+,46+,47+,49+,50+,51+,52-,53+,54-,55+,56+,57+,58+,59-,61+/m0/s1
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DuplicatesChEBI190305
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190305.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190305.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190305.sdf