CompChem-Database: details for selected entry

ChEBI192506_s0 (106075)

FormulaC64H107N5O45
MW1666.56
InChIKeyVSJBRARGPJGCJM-ICZWHQDHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms221
Number_Heavy_Atoms114
Number_Rings9
Number_Bonds229
Rotat_Bonds57
Unbranched_Chain2
Chiral_Centers45
ONatoms50
HB_Donor28
HB_Acceptor28
OpenEye_HB_Donors28
OpenEye_HB_Acceptors45
Lipinski_HB_Donors28
Lipinski_HB_Acceptors50
Lipinski_Violations3
XLogP30
XLogP-16.56
logP-16.9267
PSA767.7
MR350.911
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1962.54745
PM7_Total_Energy_ev-23525.62014
PM7_Electronic_Energy_ev-444958.97358
PM7_Dipole_Debye3.52869
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.599
PM7_LUMO_Energy_ev0.209
PM7_COSMO_Area_square_ang1198.21
PM7_COSMO_Volue_cubic_ang1866.96
PM7_Electron_Affinity_ev-0.209
PM7_Ionization_Energy_ev9.599
PM7_Energy_Gap_ev9.808
PM7_Global_Hardness_ev4.904
PM7_Global_Softness_ev0.2039151712887439
PM7_Chemical_Potential_ev-4.695
PM7_Electronigativity_ev4.695
PM7_Back_Donation_Energy_ev-1.226
PM7_Electrophilicity_ev2.2474536092985318
OPENEYE_Name~{N}-[(2~{S},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})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)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]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)CO)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[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)O)[C@H]([C@H]([C@@H]1O)O)O[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
InChI1/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-14-28-52(110-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)44(91)33(69-20(6)80)60(108-28)113-54-46(93)37(84)23(9-72)104-63(54)99-13-27-39(86)53(112-64-55(47(94)38(85)24(10-73)105-64)114-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58)49(96)62(107-27)111-51-26(12-75)106-59(32(43(51)90)68-19(5)79)109-50-25(11-74)101-56(97)29(42(50)89)65-16(2)76/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/f/h65-69H
InChI_3D1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-14-28-52(110-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)44(91)33(69-20(6)80)60(108-28)113-54-46(93)37(84)23(9-72)104-63(54)99-13-27-39(86)53(112-64-55(47(94)38(85)24(10-73)105-64)114-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58)49(96)62(107-27)111-51-26(12-75)106-59(32(43(51)90)68-19(5)79)109-50-25(11-74)101-56(97)29(42(50)89)65-16(2)76/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,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+/m0/s1
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DuplicatesChEBI192506_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192506_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192506_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192506_s0.sdf