CompChem-Database: details for selected entry

CHEMBL5197106 (2539959)

FormulaC66H113NO34
MW1464.61
InChIKeyYYWJGSQTTOZINO-PERKHPPCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms214
Number_Heavy_Atoms101
Number_Rings9
Number_Bonds222
Rotat_Bonds47
Unbranched_Chain3
Chiral_Centers39
ONatoms35
HB_Donor22
HB_Acceptor22
OpenEye_HB_Donors22
OpenEye_HB_Acceptors34
Lipinski_HB_Donors22
Lipinski_HB_Acceptors35
Lipinski_Violations3
XLogP30
XLogP-4.92
logP-7.2947
PSA564.69
MR339.591
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1529.49454
PM7_Total_Energy_ev-19858.92747
PM7_Electronic_Energy_ev-353522.30943
PM7_Dipole_Debye12.45939
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.173
PM7_LUMO_Energy_ev0.527
PM7_COSMO_Area_square_ang1122.34
PM7_COSMO_Volue_cubic_ang1736.81
PM7_Electron_Affinity_ev-0.527
PM7_Ionization_Energy_ev9.173
PM7_Energy_Gap_ev9.7
PM7_Global_Hardness_ev4.85
PM7_Global_Softness_ev0.20618556701030927
PM7_Chemical_Potential_ev-4.323
PM7_Electronigativity_ev4.323
PM7_Back_Donation_Energy_ev-1.2125
PM7_Electrophilicity_ev1.9266318556701032
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-3-[(~{E},1~{R},7~{S},8~{R},9~{S})-1,7,8,9-tetrahydroxy-1,5,9-trimethyl-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-dec-4-enyl]-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-4,5-dihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILESC(=C(C)CC(C(C(C)(COC1C(C(C(C(O1)CO)O)O)O)O)O)O)CCC(C2C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)NC(=O)C)C)C)O)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C[C@H]([C@H]3[C@@](CC/C=C(/C[C@@H]([C@H]([C@](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(O)C)O)O)C)(O)C)O)C)C)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI1/C66H113NO34/c1-25(17-29(72)55(87)66(9,89)24-93-59-50(86)45(81)42(78)32(19-68)96-59)11-10-14-65(8,88)54-28(71)18-36-63(6)16-13-37(62(4,5)35(63)12-15-64(36,54)7)98-61-53(47(83)43(79)34(97-61)23-92-57-48(84)40(76)30(73)21-90-57)101-60-52(46(82)39(75)26(2)94-60)100-56-38(67-27(3)70)51(44(80)33(20-69)95-56)99-58-49(85)41(77)31(74)22-91-58/h11,26,28-61,68-69,71-89H,10,12-24H2,1-9H3,(H,67,70)/f/h67H
InChI_3D1S/C66H113NO34/c1-25(17-29(72)55(87)66(9,89)24-93-59-50(86)45(81)42(78)32(19-68)96-59)11-10-14-65(8,88)54-28(71)18-36-63(6)16-13-37(62(4,5)35(63)12-15-64(36,54)7)98-61-53(47(83)43(79)34(97-61)23-92-57-48(84)40(76)30(73)21-90-57)101-60-52(46(82)39(75)26(2)94-60)100-56-38(67-27(3)70)51(44(80)33(20-69)95-56)99-58-49(85)41(77)31(74)22-91-58/h11,26,28-61,68-69,71-89H,10,12-24H2,1-9H3,(H,67,70)/b25-11+/t26-,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-,63-,64+,65+,66-/m0/s1
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DuplicatesCHEMBL5197106
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197106.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197106.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197106.sdf