CompChem-Database: details for selected entry

CHEMBL5186926_p0 (2528807)

FormulaC73H125N11O35S
MW1748.9
InChIKeyIAPGYEXCZBOFIX-ULZDRZPXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms245
Number_Heavy_Atoms120
Number_Rings5
Number_Bonds249
Rotat_Bonds82
Unbranched_Chain7
Chiral_Centers20
ONatoms46
HB_Donor24
HB_Acceptor26
OpenEye_HB_Donors24
OpenEye_HB_Acceptors35
Lipinski_HB_Donors24
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-9.7
logP-5.675
PSA697.42
MR408.509
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1568.1929
PM7_Total_Energy_ev-23216.86399
PM7_Electronic_Energy_ev-483018.63927
PM7_Dipole_Debye15.99663
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.1
PM7_LUMO_Energy_ev-0.67
PM7_COSMO_Area_square_ang1208.76
PM7_COSMO_Volue_cubic_ang2140.99
PM7_Electron_Affinity_ev0.67
PM7_Ionization_Energy_ev9.1
PM7_Energy_Gap_ev8.43
PM7_Global_Hardness_ev4.215
PM7_Global_Softness_ev0.2372479240806643
PM7_Chemical_Potential_ev-4.885
PM7_Electronigativity_ev4.885
PM7_Back_Donation_Energy_ev-1.05375
PM7_Electrophilicity_ev2.830750296559905
OPENEYE_Name~{N}'-[2-[bis[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]amino]ethyl]-~{N}-[6-[[2-(hydroxyamino)-2-oxo-ethyl]-(4-methoxyphenyl)sulfonyl-amino]hexyl]hexanediamide
SMILESc1cc(ccc1OC)S(=O)(=O)N(CC(=O)NO)CCCCCCNC(=O)CCCCC(=O)NCCN(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)NCCN(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)/f/h74-82H
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)/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_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186926_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186926_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186926_p0.sdf