CompChem-Database: details for selected entry

DB04974 (5304)

FormulaC78H98N4O20
MW1411.65
InChIKeyGQLCLPLEEOUJQC-JPDZIVDDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms200
Number_Heavy_Atoms102
Number_Rings8
Number_Bonds207
Rotat_Bonds43
Unbranched_Chain4
Chiral_Centers6
ONatoms24
HB_Donor2
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP11.79
logP11.7044
PSA262.18
MR389.517
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-700.99805
PM7_Total_Energy_ev-17551.55796
PM7_Electronic_Energy_ev-307361.79335
PM7_Dipole_Debye7.23784
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.449
PM7_LUMO_Energy_ev-0.329
PM7_COSMO_Area_square_ang1175.79
PM7_COSMO_Volue_cubic_ang1798.68
PM7_Electron_Affinity_ev0.329
PM7_Ionization_Energy_ev8.449
PM7_Energy_Gap_ev8.12
PM7_Global_Hardness_ev4.06
PM7_Global_Softness_ev0.24630541871921183
PM7_Chemical_Potential_ev-4.389
PM7_Electronigativity_ev4.389
PM7_Back_Donation_Energy_ev-1.015
PM7_Electrophilicity_ev2.3723301724137933
OPENEYE_Name[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetyl]amino]ethylamino]-2-oxo-ethoxy]phenyl]propyl] (2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESc1cc(cc(c1)OCC(=O)NCCNC(=O)COc2cccc(c2)C(CCc3ccc(c(c3)OC)OC)OC(=O)C4CCCCN4C(=O)C(c5cc(c(c(c5)OC)OC)OC)CC)C(CCc6ccc(c(c6)OC)OC)OC(=O)C7CCCCN7C(=O)C(c8cc(c(c(c8)OC)OC)OC)CC
Canonical_SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)NCCNC(=O)COc1cccc(c1)[C@H](OC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(c(c1)OC)OC)CC)CCc1ccc(c(c1)OC)OC)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
InChI1/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/f/h79-80H
InChI_3D1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1
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
DuplicatesDB04974
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04974.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04974.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04974.sdf