CompChem-Database: details for selected entry

CHEMBL5186049_p0_t0 (2527872)

FormulaC74H99N11O16S2
MW1462.78
InChIKeyYOFLBEBRWWROJJ-SNTYRKKKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms203
Number_Heavy_Atoms103
Number_Rings7
Number_Bonds209
Rotat_Bonds47
Unbranched_Chain5
Chiral_Centers4
ONatoms27
HB_Donor11
HB_Acceptor15
OpenEye_HB_Donors12
OpenEye_HB_Acceptors15
Lipinski_HB_Donors10
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP3.56
logP10.6751
PSA434.58
MR401.927
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-615.32742
PM7_Total_Energy_ev-17554.44162
PM7_Electronic_Energy_ev-305746.86748
PM7_Dipole_Debye42.27241
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.315
PM7_LUMO_Energy_ev-3.272
PM7_COSMO_Area_square_ang1173.2
PM7_COSMO_Volue_cubic_ang1793.84
PM7_Electron_Affinity_ev3.272
PM7_Ionization_Energy_ev8.315
PM7_Energy_Gap_ev5.043
PM7_Global_Hardness_ev2.5215
PM7_Global_Softness_ev0.396589331746976
PM7_Chemical_Potential_ev-5.7935
PM7_Electronigativity_ev5.7935
PM7_Back_Donation_Energy_ev-0.630375
PM7_Electrophilicity_ev6.655689520126908
OPENEYE_Name(2~{E})-2-[(2~{E},4~{E})-5-[1-[6-[[(5~{S})-6-amino-5-[3-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]propanoylamino]-6-oxo-hexyl]amino]-6-oxo-hexyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-indoline-5-sulfonate
SMILESc1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N)CCCCNC(=O)CCCCC[N+]4=C(C(c5c4ccc(c5)S(=O)(=O)O)(C)C)C=CC=CC=C6C(c7cc(ccc7N6C)S(=O)(=O)[O-])(C)C)CC(=O)N)CO)C(C)C
Canonical_SMILESOC[C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N)CCCCNC(=O)CCCCC[N]1=C(/C=C/C=C/C=C2/N(C)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)O)(C)C)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI1/C74H99N11O16S2/c1-48(2)68(82-67(90)36-42-84-40-34-51(35-41-84)101-61-25-17-16-23-50(61)43-49-21-11-8-12-22-49)72(94)81-58(47-86)71(93)80-57(46-64(75)87)70(92)78-38-33-66(89)79-56(69(76)91)24-18-19-37-77-65(88)28-15-10-20-39-85-60-32-30-53(103(98,99)100)45-55(60)74(5,6)63(85)27-14-9-13-26-62-73(3,4)54-44-52(102(95,96)97)29-31-59(54)83(62)7/h8-9,11-14,16-17,21-23,25-27,29-32,44-45,48,51,56-58,68,86H,10,15,18-20,24,28,33-43,46-47H2,1-7H3,(H11-,75,76,77,78,79,80,81,82,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/f/h77-82,98H,75-76H2
InChI_3D1S/C74H100N11O16S2/c1-48(2)68(82-67(90)36-42-84-40-34-51(35-41-84)101-61-25-17-16-23-50(61)43-49-21-11-8-12-22-49)72(94)81-58(47-86)71(93)80-57(46-64(75)87)70(92)78-38-33-66(89)79-56(69(76)91)24-18-19-37-77-65(88)28-15-10-20-39-85-60-32-30-53(103(98,99)100)45-55(60)74(5,6)63(85)27-14-9-13-26-62-73(3,4)54-44-52(102(95,96)97)29-31-59(54)83(62)7/h8-9,11-14,16-17,21-23,25-27,29-32,44-45,48,51,56-58,68,86H,10,15,18-20,24,28,33-43,46-47H2,1-7H3,(H2,75,87)(H2,76,91)(H,77,88)(H,78,92)(H,79,89)(H,80,93)(H,81,94)(H,82,90)(H,95,96,97)(H,98,99,100)/b13-9+,27-14+,62-26+/t56-,57-,58-,68-/m0/s1
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DuplicatesCHEMBL5186049_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186049_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186049_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186049_p0_t0.sdf