CompChem-Database: details for selected entry

CHEMBL5198721_p7 (2541647)

FormulaC84H127N19O17
MW1675.05
InChIKeyATLLTGXXUYPMHC-FMJWGRBXNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms248
Number_Heavy_Atoms120
Number_Rings6
Number_Bonds253
Rotat_Bonds65
Unbranched_Chain5
Chiral_Centers16
ONatoms36
HB_Donor20
HB_Acceptor17
OpenEye_HB_Donors25
OpenEye_HB_Acceptors17
Lipinski_HB_Donors19
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP2.7
logP2.7397
PSA570.64
MR456.07
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-468.98917
PM7_Total_Energy_ev-20584.06612
PM7_Electronic_Energy_ev-398779.46852
PM7_Dipole_Debye30.28721
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.596
PM7_LUMO_Energy_ev-4.306
PM7_COSMO_Area_square_ang1501
PM7_COSMO_Volue_cubic_ang2192.44
PM7_Electron_Affinity_ev4.306
PM7_Ionization_Energy_ev10.596
PM7_Energy_Gap_ev6.29
PM7_Global_Hardness_ev3.145
PM7_Global_Softness_ev0.3179650238473768
PM7_Chemical_Potential_ev-7.451
PM7_Electronigativity_ev7.451
PM7_Back_Donation_Energy_ev-0.78625
PM7_Electrophilicity_ev8.82629586645469
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C)C(C)CC)C)CCCC[NH3+])CC(C)C)C)Cc3c[nH]c4c3cccc4)CCCC[NH3+])C)CC(C)C)C(C)O)Cc5c[nH]c6c5cccc6)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)[C@H](CC)C)C)CCCC[NH3+])CC(C)C)C)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])Cc1c[nH]c2c1cccc2)CC(C)C)C
InChI1/C84H125N19O17/c1-12-47(6)69(83(118)103-36-24-33-67(103)81(116)94-51(10)84(119)120)102-73(108)50(9)91-76(111)61(31-20-22-34-85)96-80(115)64(38-46(4)5)97-72(107)49(8)93-79(114)66(41-55-43-89-60-30-19-17-28-57(55)60)99-77(112)62(32-21-23-35-86)95-71(106)48(7)92-78(113)63(37-45(2)3)100-82(117)70(52(11)104)101-68(105)44-90-75(110)65(40-54-42-88-59-29-18-16-27-56(54)59)98-74(109)58(87)39-53-25-14-13-15-26-53/h13-19,25-30,42-43,45-52,58,61-67,69-70,88-89,104H,12,20-24,31-41,44,85-87H2,1-11H3,(H,90,110)(H,91,111)(H,92,113)(H,93,114)(H,94,116)(H,95,106)(H,96,115)(H,97,107)(H,98,109)(H,99,112)(H,100,117)(H,101,105)(H,102,108)(H,119,120)/p+2/fC84H127N19O17/h85-87,90-102H/q+2
InChI_3D1S/C84H125N19O17/c1-12-47(6)69(83(118)103-36-24-33-67(103)81(116)94-51(10)84(119)120)102-73(108)50(9)91-76(111)61(31-20-22-34-85)96-80(115)64(38-46(4)5)97-72(107)49(8)93-79(114)66(41-55-43-89-60-30-19-17-28-57(55)60)99-77(112)62(32-21-23-35-86)95-71(106)48(7)92-78(113)63(37-45(2)3)100-82(117)70(52(11)104)101-68(105)44-90-75(110)65(40-54-42-88-59-29-18-16-27-56(54)59)98-74(109)58(87)39-53-25-14-13-15-26-53/h13-19,25-30,42-43,45-52,58,61-67,69-70,88-89,104H,12,20-24,31-41,44,85-87H2,1-11H3,(H,90,110)(H,91,111)(H,92,113)(H,93,114)(H,94,116)(H,95,106)(H,96,115)(H,97,107)(H,98,109)(H,99,112)(H,100,117)(H,101,105)(H,102,108)(H,119,120)/p+3/t47-,48-,49-,50-,51-,52+,58-,61-,62-,63-,64-,65-,66-,67-,69-,70-/m0/s1
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DuplicatesCHEMBL5198721_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198721_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198721_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198721_p7.sdf