CompChem-Database: details for selected entry

CHEMBL5189096 (2531131)

FormulaC80H118N12O46
MW1983.87
InChIKeyRDCBYDGJQUDIDX-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms256
Number_Heavy_Atoms138
Number_Rings14
Number_Bonds269
Rotat_Bonds71
Unbranched_Chain3
Chiral_Centers44
ONatoms58
HB_Donor28
HB_Acceptor36
OpenEye_HB_Donors28
OpenEye_HB_Acceptors54
Lipinski_HB_Donors28
Lipinski_HB_Acceptors58
Lipinski_Violations3
XLogP30
XLogP-13.52
logP-16.686
PSA855.42
MR432.744
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1631.97671
PM7_Total_Energy_ev-27225.39795
PM7_Electronic_Energy_ev-557039.33602
PM7_Dipole_Debye14.83876
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.173
PM7_LUMO_Energy_ev-0.158
PM7_COSMO_Area_square_ang1353.78
PM7_COSMO_Volue_cubic_ang2249.11
PM7_Electron_Affinity_ev0.158
PM7_Ionization_Energy_ev9.173
PM7_Energy_Gap_ev9.015
PM7_Global_Hardness_ev4.5075
PM7_Global_Softness_ev0.2218524681087077
PM7_Chemical_Potential_ev-4.6655
PM7_Electronigativity_ev4.6655
PM7_Back_Donation_Energy_ev-1.126875
PM7_Electrophilicity_ev2.414519162506933
OPENEYE_Name(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[4-[[(2~{R},3~{R},4~{R},5~{R})-5,6-dibenzyloxy-2,3,4-tris[[1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]triazol-4-yl]methoxy]hexoxy]methyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESc1ccc(cc1)COCC(C(C(C(COCc2cn(nn2)C3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)OCc5cn(nn5)C6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)OCc8cn(nn8)C9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OCc1cn(nn1)C1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OCc1ccccc1
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)n2nnc(c2)CO[C@@H]([C@H]([C@@H]([C@H](OCc2ccccc2)COCc2ccccc2)OCc2nnn(c2)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)OCc2nnn(c2)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)COCc2nnn(c2)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C80H118N12O46/c93-15-37-47(101)51(105)63(117)77(131-37)135-67-41(19-97)127-73(59(113)55(67)109)89-11-33(81-85-89)25-122-30-46(124-26-34-12-90(86-82-34)74-60(114)56(110)68(42(20-98)128-74)136-78-64(118)52(106)48(102)38(16-94)132-78)72(126-28-36-14-92(88-84-36)76-62(116)58(112)70(44(22-100)130-76)138-80-66(120)54(108)50(104)40(18-96)134-80)71(45(123-24-32-9-5-2-6-10-32)29-121-23-31-7-3-1-4-8-31)125-27-35-13-91(87-83-35)75-61(115)57(111)69(43(21-99)129-75)137-79-65(119)53(107)49(103)39(17-95)133-79/h1-14,37-80,93-120H,15-30H2
InChI_3D1S/C80H118N12O46/c93-15-37-47(101)51(105)63(117)77(131-37)135-67-41(19-97)127-73(59(113)55(67)109)89-11-33(81-85-89)25-122-30-46(124-26-34-12-90(86-82-34)74-60(114)56(110)68(42(20-98)128-74)136-78-64(118)52(106)48(102)38(16-94)132-78)72(126-28-36-14-92(88-84-36)76-62(116)58(112)70(44(22-100)130-76)138-80-66(120)54(108)50(104)40(18-96)134-80)71(45(123-24-32-9-5-2-6-10-32)29-121-23-31-7-3-1-4-8-31)125-27-35-13-91(87-83-35)75-61(115)57(111)69(43(21-99)129-75)137-79-65(119)53(107)49(103)39(17-95)133-79/h1-14,37-80,93-120H,15-30H2/t37-,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-,75-,76-,77+,78+,79+,80+/m1/s1
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DuplicatesCHEMBL5189096
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189096.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189096.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189096.sdf