CompChem-Database: details for selected entry

CHEMBL5186392_m3 (2528245)

FormulaC68H76N12O18
MW1349.42
InChIKeyWEZWSKVBZUZNIR-AAGJEHFGNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms176
Number_Heavy_Atoms98
Number_Rings9
Number_Bonds184
Rotat_Bonds44
Unbranched_Chain5
Chiral_Centers12
ONatoms30
HB_Donor14
HB_Acceptor20
OpenEye_HB_Donors12
OpenEye_HB_Acceptors22
Lipinski_HB_Donors12
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP2.01
logP3.1418
PSA450.46
MR346.207
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-690.62513
PM7_Total_Energy_ev-16931.96786
PM7_Electronic_Energy_ev-280045.86651
PM7_Dipole_Debye5.46409
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.284
PM7_LUMO_Energy_ev2.529
PM7_COSMO_Area_square_ang1058.41
PM7_COSMO_Volue_cubic_ang1648.91
PM7_Electron_Affinity_ev-2.529
PM7_Ionization_Energy_ev5.284
PM7_Energy_Gap_ev7.813
PM7_Global_Hardness_ev3.9065
PM7_Global_Softness_ev0.2559836170485089
PM7_Chemical_Potential_ev-1.3775
PM7_Electronigativity_ev1.3775
PM7_Back_Donation_Energy_ev-0.976625
PM7_Electrophilicity_ev0.24286525662357608
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[4-[[4-[4-[1-[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-yl]triazol-4-yl]butylcarbamoyl]benzoyl]amino]butyl]triazol-1-yl]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate
SMILESc1ccc(cc1)c2ccc(cc2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])n4cc(nn4)CCCCNC(=O)c5ccc(cc5)C(=O)NCCCCc6cn(nn6)C7(CC(C(C(O7)C(C(CNC(=O)c8ccc(cc8)c9ccccc9)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O
Canonical_SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)(C(=O)O)n1nnc(c1)CCCCNC(=O)c1ccc(cc1)C(=O)NCCCCc1nnn(c1)[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)NC(=O)C)C(=O)O
InChI1/C68H78N12O18/c1-39(81)73-55-51(83)33-67(65(93)94,97-59(55)57(87)53(85)35-71-63(91)47-23-19-43(20-24-47)41-13-5-3-6-14-41)79-37-49(75-77-79)17-9-11-31-69-61(89)45-27-29-46(30-28-45)62(90)70-32-12-10-18-50-38-80(78-76-50)68(66(95)96)34-52(84)56(74-40(2)82)60(98-68)58(88)54(86)36-72-64(92)48-25-21-44(22-26-48)42-15-7-4-8-16-42/h3-8,13-16,19-30,37-38,51-60,83-88H,9-12,17-18,31-36H2,1-2H3,(H,69,89)(H,70,90)(H,71,91)(H,72,92)(H,73,81)(H,74,82)(H,93,94)(H,95,96)/p-2/fC68H76N12O18/h69-74H/q-2
InChI_3D1S/C68H78N12O18/c1-39(81)73-55-51(83)33-67(65(93)94,97-59(55)57(87)53(85)35-71-63(91)47-23-19-43(20-24-47)41-13-5-3-6-14-41)79-37-49(75-77-79)17-9-11-31-69-61(89)45-27-29-46(30-28-45)62(90)70-32-12-10-18-50-38-80(78-76-50)68(66(95)96)34-52(84)56(74-40(2)82)60(98-68)58(88)54(86)36-72-64(92)48-25-21-44(22-26-48)42-15-7-4-8-16-42/h3-8,13-16,19-30,37-38,51-60,83-88H,9-12,17-18,31-36H2,1-2H3,(H,69,89)(H,70,90)(H,71,91)(H,72,92)(H,73,81)(H,74,82)(H,93,94)(H,95,96)/t51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,67+,68+/m0/s1
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DuplicatesCHEMBL5186392_m3
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186392_m3.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186392_m3.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186392_m3.sdf