CompChem-Database: details for selected entry

ChEBI181765_s0_p0 (97185)

FormulaC50H83NO22
MW1050.2
InChIKeyRLEPKHOQRVRAFV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms73
Number_Rings10
Number_Bonds165
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers32
ONatoms23
HB_Donor14
HB_Acceptor13
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors14
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-0.66
logP-3.3977
PSA358.09
MR252.427
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-978.69794
PM7_Total_Energy_ev-13945.3379
PM7_Electronic_Energy_ev-193924.06482
PM7_Dipole_Debye3.32022
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.818
PM7_LUMO_Energy_ev0.243
PM7_COSMO_Area_square_ang883.25
PM7_COSMO_Volue_cubic_ang1231.4
PM7_Electron_Affinity_ev-0.243
PM7_Ionization_Energy_ev8.818
PM7_Energy_Gap_ev9.061
PM7_Global_Hardness_ev4.5305
PM7_Global_Softness_ev0.2207261891623441
PM7_Chemical_Potential_ev-4.2875
PM7_Electronigativity_ev4.2875
PM7_Back_Donation_Energy_ev-1.132625
PM7_Electrophilicity_ev2.0287668303719237
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1~{R},2~{S},5~{R},7~{R},10~{R},11~{R},14~{S},15~{R},16~{R},17~{S},20~{S},22~{R},24~{R})-22-hydroxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-7-yl]oxy]tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5C(O4)(CC(CN5)C)O)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@@H]2C[C@@H]2[C@@H]3[C@@H](C)[C@H]3[C@@](O2)(O)C[C@@H](CN3)C)C)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O
InChI1/C50H83NO22/c1-19-13-50(64)43(51-14-19)20(2)31-27(73-50)12-25-23-6-5-21-11-22(7-9-48(21,3)24(23)8-10-49(25,31)4)66-45-39(63)36(60)40(30(17-54)69-45)70-47-42(72-46-38(62)35(59)33(57)28(15-52)67-46)41(34(58)29(16-53)68-47)71-44-37(61)32(56)26(55)18-65-44/h19-47,51-64H,5-18H2,1-4H3
InChI_3D1S/C50H83NO22/c1-19-13-50(64)43(51-14-19)20(2)31-27(73-50)12-25-23-6-5-21-11-22(7-9-48(21,3)24(23)8-10-49(25,31)4)66-45-39(63)36(60)40(30(17-54)69-45)70-47-42(72-46-38(62)35(59)33(57)28(15-52)67-46)41(34(58)29(16-53)68-47)71-44-37(61)32(56)26(55)18-65-44/h19-47,51-64H,5-18H2,1-4H3/t19-,20+,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+/m0/s1
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DuplicatesChEBI181765_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181765_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181765_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181765_s0_p0.sdf