CompChem-Database: details for selected entry

CHEMBL5189427_m1_p0 (2531496)

FormulaC54H81N3O8
MW900.25
InChIKeyUOZCVILXUSAYGU-DWJIEDQXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds151
Rotat_Bonds28
Unbranched_Chain19
Chiral_Centers6
ONatoms11
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.76
logP11.3902
PSA141.29
MR259.224
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-401.55202
PM7_Total_Energy_ev-10650.18595
PM7_Electronic_Energy_ev-155230.09411
PM7_Dipole_Debye4.24096
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.952
PM7_LUMO_Energy_ev0.157
PM7_COSMO_Area_square_ang800.13
PM7_COSMO_Volue_cubic_ang1213.59
PM7_Electron_Affinity_ev-0.157
PM7_Ionization_Energy_ev8.952
PM7_Energy_Gap_ev9.109
PM7_Global_Hardness_ev4.5545
PM7_Global_Softness_ev0.2195630694917115
PM7_Chemical_Potential_ev-4.3975
PM7_Electronigativity_ev4.3975
PM7_Back_Donation_Energy_ev-1.138625
PM7_Electrophilicity_ev2.1229560050499505
OPENEYE_Namemethyl (1~{S},4~{a}~{S},10~{a}~{R})-6-[4-[10-[3-[[(4~{b}~{S},8~{S},8~{a}~{R})-8-methoxycarbonyl-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxycarbonylamino]propylamino]decylamino]butanoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)OC)C)C)OC(=O)CCCNCCCCCCCCCCNCCCNC(=O)Oc4ccc5c(c4)C6(CCCC(C6CC5)(C(=O)OC)C)C
Canonical_SMILESCOC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)CCCNCCCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC)C
InChI1/C54H81N3O8/c1-51-28-16-30-53(3,48(59)62-5)45(51)26-22-39-20-24-41(37-43(39)51)64-47(58)19-15-34-55-32-13-11-9-7-8-10-12-14-33-56-35-18-36-57-50(61)65-42-25-21-40-23-27-46-52(2,44(40)38-42)29-17-31-54(46,4)49(60)63-6/h20-21,24-25,37-38,45-46,55-56H,7-19,22-23,26-36H2,1-6H3,(H,57,61)/f/h57H
InChI_3D1S/C54H81N3O8/c1-51-28-16-30-53(3,48(59)62-5)45(51)26-22-39-20-24-41(37-43(39)51)64-47(58)19-15-34-55-32-13-11-9-7-8-10-12-14-33-56-35-18-36-57-50(61)65-42-25-21-40-23-27-46-52(2,44(40)38-42)29-17-31-54(46,4)49(60)63-6/h20-21,24-25,37-38,45-46,55-56H,7-19,22-23,26-36H2,1-6H3,(H,57,61)/t45-,46-,51-,52-,53+,54+/m1/s1
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DuplicatesCHEMBL5189427_m1_p0;CHEMBL5221971_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189427_m1_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189427_m1_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189427_m1_p0.sdf