CompChem-Database: details for selected entry

ChEBI190493 (104476)

FormulaC64H119N3O21
MW1266.65
InChIKeyDEEKSDWBNFEPCQ-KYKNBMCKNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms207
Number_Heavy_Atoms88
Number_Rings4
Number_Bonds210
Rotat_Bonds59
Unbranched_Chain23
Chiral_Centers21
ONatoms24
HB_Donor13
HB_Acceptor13
OpenEye_HB_Donors13
OpenEye_HB_Acceptors21
Lipinski_HB_Donors13
Lipinski_HB_Acceptors24
Lipinski_Violations4
XLogP30
XLogP8.1
logP5.3811
PSA363.44
MR330.609
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1101.67334
PM7_Total_Energy_ev-16232.3813
PM7_Electronic_Energy_ev-266301.67975
PM7_Dipole_Debye2.4494
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.231
PM7_LUMO_Energy_ev0.295
PM7_COSMO_Area_square_ang1153.51
PM7_COSMO_Volue_cubic_ang1658.35
PM7_Electron_Affinity_ev-0.295
PM7_Ionization_Energy_ev9.231
PM7_Energy_Gap_ev9.526
PM7_Global_Hardness_ev4.763
PM7_Global_Softness_ev0.2099517111064455
PM7_Chemical_Potential_ev-4.468
PM7_Electronigativity_ev4.468
PM7_Back_Donation_Energy_ev-1.19075
PM7_Electrophilicity_ev2.095635523829519
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]undecyl]tetracosanamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)OCC(CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C)O)CO)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILESCCCCCCCCCC[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/C64H119N3O21/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-48(72)67-44(35-33-31-29-15-13-11-9-7-2)39-81-61-49(65-42(4)70)53(75)60(47(86-61)40-82-63-57(79)55(77)51(73)41(3)83-63)87-62-50(66-43(5)71)54(76)59(46(38-69)85-62)88-64-58(80)56(78)52(74)45(37-68)84-64/h41,44-47,49-64,68-69,73-80H,6-40H2,1-5H3,(H,65,70)(H,66,71)(H,67,72)/f/h65-67H
InChI_3D1S/C64H119N3O21/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-48(72)67-44(35-33-31-29-15-13-11-9-7-2)39-81-61-49(65-42(4)70)53(75)60(47(86-61)40-82-63-57(79)55(77)51(73)41(3)83-63)87-62-50(66-43(5)71)54(76)59(46(38-69)85-62)88-64-58(80)56(78)52(74)45(37-68)84-64/h41,44-47,49-64,68-69,73-80H,6-40H2,1-5H3,(H,65,70)(H,66,71)(H,67,72)/t41-,44-,45+,46+,47+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62-,63+,64-/m0/s1
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DuplicatesChEBI190493
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190493.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190493.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190493.sdf