CompChem-Database: details for selected entry

CHEMBL5186926_p7 (2528808)

FormulaC73H126N11O35S
MW1749.91
InChIKeyIAPGYEXCZBOFIX-BFYYSCIZNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms246
Number_Heavy_Atoms120
Number_Rings5
Number_Bonds250
Rotat_Bonds82
Unbranched_Chain7
Chiral_Centers20
ONatoms46
HB_Donor25
HB_Acceptor26
OpenEye_HB_Donors25
OpenEye_HB_Acceptors34
Lipinski_HB_Donors25
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-9.7
logP-7.0921
PSA698.62
MR409.767
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1453.40421
PM7_Total_Energy_ev-23224.50809
PM7_Electronic_Energy_ev-493442.36141
PM7_Dipole_Debye19.99706
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.87
PM7_LUMO_Energy_ev-2.068
PM7_COSMO_Area_square_ang1131.89
PM7_COSMO_Volue_cubic_ang2108.56
PM7_Electron_Affinity_ev2.068
PM7_Ionization_Energy_ev10.87
PM7_Energy_Gap_ev8.802
PM7_Global_Hardness_ev4.401
PM7_Global_Softness_ev0.22722108611679165
PM7_Chemical_Potential_ev-6.469
PM7_Electronigativity_ev6.469
PM7_Back_Donation_Energy_ev-1.10025
PM7_Electrophilicity_ev4.754369575096569
OPENEYE_Namebis[3-[2-[[6-[2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyethylamino]-6-oxo-hexanoyl]amino]ethylamino]-3-oxo-propyl]-[2-[[6-[6-[[2-(hydroxyamino)-2-oxo-ethyl]-(4-methoxyphenyl)sulfonyl-amino]hexylamino]-6-oxo-hexanoyl]amino]ethyl]ammonium
SMILESc1cc(ccc1OC)S(=O)(=O)N(CC(=O)NO)CCCCCCNC(=O)CCCCC(=O)NCC[NH+](CCC(=O)NCCNC(=O)CCCCC(=O)NCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CCC(=O)NCCNC(=O)CCCCC(=O)NCCOC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O
Canonical_SMILESONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CCCCCCNC(=O)CCCCC(=O)NCC[N@H+](CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C73H125N11O35S/c1-111-43-18-20-44(21-19-43)120(109,110)84(38-57(97)82-108)32-11-3-2-10-24-74-49(89)12-4-7-15-52(92)79-29-35-83(33-22-55(95)77-27-25-75-50(90)13-5-8-16-53(93)80-30-36-112-70-66(106)62(102)68(47(41-87)116-70)118-72-64(104)60(100)58(98)45(39-85)114-72)34-23-56(96)78-28-26-76-51(91)14-6-9-17-54(94)81-31-37-113-71-67(107)63(103)69(48(42-88)117-71)119-73-65(105)61(101)59(99)46(40-86)115-73/h18-21,45-48,58-73,85-88,98-108H,2-17,22-42H2,1H3,(H,74,89)(H,75,90)(H,76,91)(H,77,95)(H,78,96)(H,79,92)(H,80,93)(H,81,94)(H,82,97)/p+1/fC73H126N11O35S/h74-83H/q+1
InChI_3D1S/C73H125N11O35S/c1-111-43-18-20-44(21-19-43)120(109,110)84(38-57(97)82-108)32-11-3-2-10-24-74-49(89)12-4-7-15-52(92)79-29-35-83(33-22-55(95)77-27-25-75-50(90)13-5-8-16-53(93)80-30-36-112-70-66(106)62(102)68(47(41-87)116-70)118-72-64(104)60(100)58(98)45(39-85)114-72)34-23-56(96)78-28-26-76-51(91)14-6-9-17-54(94)81-31-37-113-71-67(107)63(103)69(48(42-88)117-71)119-73-65(105)61(101)59(99)46(40-86)115-73/h18-21,45-48,58-73,85-88,98-108H,2-17,22-42H2,1H3,(H,74,89)(H,75,90)(H,76,91)(H,77,95)(H,78,96)(H,79,92)(H,80,93)(H,81,94)(H,82,97)/p+1/t45-,46-,47-,48-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+/m1/s1
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DuplicatesCHEMBL5186926_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186926_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186926_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186926_p7.sdf