CompChem-Database: details for selected entry

ChEBI194246_p0 (107519)

FormulaC70H117N3O49
MW1784.69
InChIKeySPFUMPRHCVWTMV-YIDCIPPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms239
Number_Heavy_Atoms122
Number_Rings10
Number_Bonds248
Rotat_Bonds58
Unbranched_Chain4
Chiral_Centers50
ONatoms52
HB_Donor26
HB_Acceptor27
OpenEye_HB_Donors27
OpenEye_HB_Acceptors48
Lipinski_HB_Donors26
Lipinski_HB_Acceptors52
Lipinski_Violations3
XLogP30
XLogP-12.24
logP-15.7989
PSA786.71
MR377.166
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2131.78027
PM7_Total_Energy_ev-25205.57885
PM7_Electronic_Energy_ev-474747.75724
PM7_Dipole_Debye5.22235
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.782
PM7_LUMO_Energy_ev0.149
PM7_COSMO_Area_square_ang1341.89
PM7_COSMO_Volue_cubic_ang1985.38
PM7_Electron_Affinity_ev-0.149
PM7_Ionization_Energy_ev9.782
PM7_Energy_Gap_ev9.931
PM7_Global_Hardness_ev4.9655
PM7_Global_Softness_ev0.20138958815829222
PM7_Chemical_Potential_ev-4.8165
PM7_Electronigativity_ev4.8165
PM7_Back_Donation_Energy_ev-1.241375
PM7_Electrophilicity_ev2.335985525123351
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-(2-aminoethoxy)-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3-acetoxy-5-hydroxy-6-methyl-tetrahydropyran-4-yl]oxy-5-hydroxy-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-3-yl] acetate
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(OC(C4OC(=O)C)OC5C(C(OC(C5O)CO)OCCN)NC(=O)C)C)O)O)OC6C(C(C(C(O6)C)O)O)O)CO)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)OC(=O)C
Canonical_SMILESNCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O)O
InChI1/C70H117N3O49/c1-17-33(82)42(91)48(97)65(104-17)119-55-41(90)29(15-102-63-46(95)44(93)37(86)25(11-74)112-63)114-67(50(55)99)120-56-35(84)19(3)107-70(59(56)108-23(7)80)118-54-32(73-22(6)79)62(111-28(14-77)40(54)89)116-52-30(16-103-64-47(96)45(94)38(87)26(12-75)113-64)115-68(51(100)58(52)122-66-49(98)43(92)34(83)18(2)105-66)121-57-36(85)20(4)106-69(60(57)109-24(8)81)117-53-31(72-21(5)78)61(101-10-9-71)110-27(13-76)39(53)88/h17-20,25-70,74-77,82-100H,9-16,71H2,1-8H3,(H,72,78)(H,73,79)/f/h72-73H
InChI_3D1S/C70H117N3O49/c1-17-33(82)42(91)48(97)65(104-17)119-55-41(90)29(15-102-63-46(95)44(93)37(86)25(11-74)112-63)114-67(50(55)99)120-56-35(84)19(3)107-70(59(56)108-23(7)80)118-54-32(73-22(6)79)62(111-28(14-77)40(54)89)116-52-30(16-103-64-47(96)45(94)38(87)26(12-75)113-64)115-68(51(100)58(52)122-66-49(98)43(92)34(83)18(2)105-66)121-57-36(85)20(4)106-69(60(57)109-24(8)81)117-53-31(72-21(5)78)61(101-10-9-71)110-27(13-76)39(53)88/h17-20,25-70,74-77,82-100H,9-16,71H2,1-8H3,(H,72,78)(H,73,79)/t17-,18-,19-,20-,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+,65-,66-,67+,68+,69-,70-/m0/s1
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DuplicatesChEBI194246_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194246_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194246_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194246_p0.sdf