CompChem-Database: details for selected entry

CHEMBL5185366 (2527147)

FormulaC57H85N5O7S
MW984.39
InChIKeyLVSDRBFRDPOARP-DRVVPKIUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms70
Number_Rings8
Number_Bonds162
Rotat_Bonds20
Unbranched_Chain6
Chiral_Centers11
ONatoms12
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP8.06
logP10.0235
PSA198.43
MR283.051
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-347.47384
PM7_Total_Energy_ev-11326.31915
PM7_Electronic_Energy_ev-188401.69392
PM7_Dipole_Debye7.57568
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.922
PM7_LUMO_Energy_ev-1.038
PM7_COSMO_Area_square_ang763.52
PM7_COSMO_Volue_cubic_ang1270.09
PM7_Electron_Affinity_ev1.038
PM7_Ionization_Energy_ev8.922
PM7_Energy_Gap_ev7.884
PM7_Global_Hardness_ev3.942
PM7_Global_Softness_ev0.2536783358701167
PM7_Chemical_Potential_ev-4.98
PM7_Electronigativity_ev4.98
PM7_Back_Donation_Energy_ev-0.9855
PM7_Electrophilicity_ev3.145662100456621
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[[(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carbonyl]amino]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCNC(=O)C45CCC6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(CC5)(C)C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCNC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C57H85N5O7S/c1-35-46(70-34-60-35)37-14-12-36(13-15-37)32-59-48(66)41-30-38(63)33-62(41)49(67)47(51(2,3)4)61-45(65)20-28-69-29-27-58-50(68)57-25-23-52(5,6)31-40(57)39-16-17-43-54(9)21-19-44(64)53(7,8)42(54)18-22-56(43,11)55(39,10)24-26-57/h12-16,34,38,40-44,47,63-64H,17-33H2,1-11H3,(H,58,68)(H,59,66)(H,61,65)/f/h58-59,61H
InChI_3D1S/C57H85N5O7S/c1-35-46(70-34-60-35)37-14-12-36(13-15-37)32-59-48(66)41-30-38(63)33-62(41)49(67)47(51(2,3)4)61-45(65)20-28-69-29-27-58-50(68)57-25-23-52(5,6)31-40(57)39-16-17-43-54(9)21-19-44(64)53(7,8)42(54)18-22-56(43,11)55(39,10)24-26-57/h12-16,34,38,40-44,47,63-64H,17-33H2,1-11H3,(H,58,68)(H,59,66)(H,61,65)/t38-,40+,41+,42+,43-,44+,47-,54+,55-,56-,57+/m1/s1
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DuplicatesCHEMBL5185366
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185366.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185366.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185366.sdf