CompChem-Database: details for selected entry

CHEMBL5194664 (2537297)

FormulaC50H87NO21
MW1038.23
InChIKeyJVCDSLJQFFTFOF-HMRFDABBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms72
Number_Rings6
Number_Bonds164
Rotat_Bonds33
Unbranched_Chain3
Chiral_Centers26
ONatoms22
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors21
Lipinski_HB_Donors15
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-0.64
logP-2.0455
PSA367.7
MR254.379
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-981.58073
PM7_Total_Energy_ev-13704.90709
PM7_Electronic_Energy_ev-197627.58156
PM7_Dipole_Debye7.20705
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.306
PM7_LUMO_Energy_ev0.569
PM7_COSMO_Area_square_ang885.88
PM7_COSMO_Volue_cubic_ang1269.93
PM7_Electron_Affinity_ev-0.569
PM7_Ionization_Energy_ev9.306
PM7_Energy_Gap_ev9.875
PM7_Global_Hardness_ev4.9375
PM7_Global_Softness_ev0.20253164556962025
PM7_Chemical_Potential_ev-4.3685
PM7_Electronigativity_ev4.3685
PM7_Back_Donation_Energy_ev-1.234375
PM7_Electrophilicity_ev1.932535924050633
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})-1,7,8,9,10-pentahydroxy-1,5,9-trimethyl-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-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=C(C)CC(C(C(C)(CO)O)O)O)CCC(C1C(CC2C1(CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)O)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]([C@H]2[C@@](CC/C=C(/C[C@@H]([C@H]([C@](CO)(O)C)O)O)C)(O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O
InChI1/C50H87NO21/c1-22(17-26(57)42(64)50(9,66)21-54)11-10-14-49(8,65)41-25(56)18-30-47(6)16-13-31(46(4,5)29(47)12-15-48(30,41)7)70-45-40(38(63)35(60)28(20-53)69-45)72-44-39(37(62)33(58)23(2)67-44)71-43-32(51-24(3)55)36(61)34(59)27(19-52)68-43/h11,23,25-45,52-54,56-66H,10,12-21H2,1-9H3,(H,51,55)/f/h51H
InChI_3D1S/C50H87NO21/c1-22(17-26(57)42(64)50(9,66)21-54)11-10-14-49(8,65)41-25(56)18-30-47(6)16-13-31(46(4,5)29(47)12-15-48(30,41)7)70-45-40(38(63)35(60)28(20-53)69-45)72-44-39(37(62)33(58)23(2)67-44)71-43-32(51-24(3)55)36(61)34(59)27(19-52)68-43/h11,23,25-45,52-54,56-66H,10,12-21H2,1-9H3,(H,51,55)/b22-11+/t23-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-,47-,48+,49+,50-/m0/s1
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DuplicatesCHEMBL5194664
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194664.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194664.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194664.sdf