CompChem-Database: details for selected entry

ChEBI180506 (96322)

FormulaC74H123N7O51
MW1926.8
InChIKeyUFLKDWRHNALLHW-ARLBRVMANA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms255
Number_Heavy_Atoms132
Number_Rings10
Number_Bonds264
Rotat_Bonds67
Unbranched_Chain2
Chiral_Centers50
ONatoms58
HB_Donor32
HB_Acceptor32
OpenEye_HB_Donors32
OpenEye_HB_Acceptors51
Lipinski_HB_Donors32
Lipinski_HB_Acceptors58
Lipinski_Violations3
XLogP30
XLogP-19.98
logP-19.0607
PSA884.82
MR407.364
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2217.40281
PM7_Total_Energy_ev-27113.94024
PM7_Electronic_Energy_ev-536338.43595
PM7_Dipole_Debye11.72647
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.673
PM7_LUMO_Energy_ev0.166
PM7_COSMO_Area_square_ang1392.86
PM7_COSMO_Volue_cubic_ang2143.94
PM7_Electron_Affinity_ev-0.166
PM7_Ionization_Energy_ev9.673
PM7_Energy_Gap_ev9.839
PM7_Global_Hardness_ev4.9195
PM7_Global_Softness_ev0.20327269031405631
PM7_Chemical_Potential_ev-4.7535
PM7_Electronigativity_ev4.7535
PM7_Back_Donation_Energy_ev-1.229875
PM7_Electrophilicity_ev2.296550691127147
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~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,5-bis[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-hydroxy-tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-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)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)NC(=O)C)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)NC(=O)C)O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)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]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[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)O)NC(=O)C
InChI1/C74H123N7O51/c1-18(89)75-35-54(108)59(30(13-87)117-65(35)113)127-71-41(81-24(7)95)55(109)60(31(14-88)123-71)129-72-58(112)62(130-74-63(131-69-39(79-22(5)93)52(106)45(99)28(11-85)121-69)56(110)47(101)32(125-74)15-114-66-36(76-19(2)90)49(103)42(96)25(8-82)118-66)48(102)33(124-72)16-116-73-64(132-70-40(80-23(6)94)53(107)46(100)29(12-86)122-70)57(111)61(128-68-38(78-21(4)92)51(105)44(98)27(10-84)120-68)34(126-73)17-115-67-37(77-20(3)91)50(104)43(97)26(9-83)119-67/h25-74,82-88,96-113H,8-17H2,1-7H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)/f/h75-81H
InChI_3D1S/C74H123N7O51/c1-18(89)75-35-54(108)59(30(13-87)117-65(35)113)127-71-41(81-24(7)95)55(109)60(31(14-88)123-71)129-72-58(112)62(130-74-63(131-69-39(79-22(5)93)52(106)45(99)28(11-85)121-69)56(110)47(101)32(125-74)15-114-66-36(76-19(2)90)49(103)42(96)25(8-82)118-66)48(102)33(124-72)16-116-73-64(132-70-40(80-23(6)94)53(107)46(100)29(12-86)122-70)57(111)61(128-68-38(78-21(4)92)51(105)44(98)27(10-84)120-68)34(126-73)17-115-67-37(77-20(3)91)50(104)43(97)26(9-83)119-67/h25-74,82-88,96-113H,8-17H2,1-7H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-/m1/s1
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DuplicatesChEBI180506
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180506.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180506.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180506.sdf