CompChem-Database: details for selected entry

CHEMBL5199837_p7 (2542833)

FormulaC80H144N24O15
MW1682.17
InChIKeySNWMOFMPSMWCAF-UHHDEBPQNA-T
Entry_Date2023-10-01
Net_Charge6
Number_Atoms263
Number_Heavy_Atoms119
Number_Rings3
Number_Bonds265
Rotat_Bonds73
Unbranched_Chain5
Chiral_Centers14
ONatoms39
HB_Donor23
HB_Acceptor16
OpenEye_HB_Donors37
OpenEye_HB_Acceptors16
Lipinski_HB_Donors23
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-1.41
logP-0.8153
PSA674.79
MR455.401
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol391.39789
PM7_Total_Energy_ev-20627.58531
PM7_Electronic_Energy_ev-342051.28849
PM7_Dipole_Debye23.36189
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.147
PM7_LUMO_Energy_ev-7.776
PM7_COSMO_Area_square_ang1660.62
PM7_COSMO_Volue_cubic_ang2191.68
PM7_Electron_Affinity_ev7.776
PM7_Ionization_Energy_ev15.147
PM7_Energy_Gap_ev7.371
PM7_Global_Hardness_ev3.6855
PM7_Global_Softness_ev0.271333604666938
PM7_Chemical_Potential_ev-11.4615
PM7_Electronigativity_ev11.4615
PM7_Back_Donation_Energy_ev-0.921375
PM7_Electrophilicity_ev17.822002747252746
OPENEYE_Name[(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-6-azaniumyl-hexanoyl]amino]-6-azaniumyl-hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-6-azaniumyl-hexanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-6-azaniumyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-6-oxo-hexyl]ammonium
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(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)N)CCCC[NH3+])C(C)C)C(C)C)CCCC[NH3+])Cc3cnc[nH]3)CCCC[NH3+])CC(C)C)C(C)CC)CCCC[NH3+])CCCC[NH3+])NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)[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)CCCC[NH3+])C(C)C)C(C)C)CCCC[NH3+])Cc1[nH]cnc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CC(=O)N)CCCC[NH3+])CCCC[NH3+])CC(C)C
InChI1/C80H138N24O15/c1-11-48(10)67(104-73(112)57(30-18-23-35-85)95-71(110)55(28-16-21-33-83)96-74(113)59(37-49-40-90-52-25-13-12-24-51(49)52)98-76(115)61(39-62(86)105)100-77(116)64(87)45(4)5)80(119)101-58(36-44(2)3)69(108)91-42-63(106)93-54(27-15-20-32-82)70(109)99-60(38-50-41-89-43-92-50)75(114)97-56(29-17-22-34-84)72(111)102-66(47(8)9)79(118)103-65(46(6)7)78(117)94-53(68(88)107)26-14-19-31-81/h12-13,24-25,40-41,43-48,53-61,64-67,90H,11,14-23,26-39,42,81-85,87H2,1-10H3,(H2,86,105)(H2,88,107)(H,89,92)(H,91,108)(H,93,106)(H,94,117)(H,95,110)(H,96,113)(H,97,114)(H,98,115)(H,99,109)(H,100,116)(H,101,119)(H,102,111)(H,103,118)(H,104,112)/p+6/fC80H144N24O15/h81-85,87,91-104H,86,88H2/q+6
InChI_3D1S/C80H138N24O15/c1-11-48(10)67(104-73(112)57(30-18-23-35-85)95-71(110)55(28-16-21-33-83)96-74(113)59(37-49-40-90-52-25-13-12-24-51(49)52)98-76(115)61(39-62(86)105)100-77(116)64(87)45(4)5)80(119)101-58(36-44(2)3)69(108)91-42-63(106)93-54(27-15-20-32-82)70(109)99-60(38-50-41-89-43-92-50)75(114)97-56(29-17-22-34-84)72(111)102-66(47(8)9)79(118)103-65(46(6)7)78(117)94-53(68(88)107)26-14-19-31-81/h12-13,24-25,40-41,43-48,53-61,64-67,90H,11,14-23,26-39,42,81-85,87H2,1-10H3,(H2,86,105)(H2,88,107)(H,89,92)(H,91,108)(H,93,106)(H,94,117)(H,95,110)(H,96,113)(H,97,114)(H,98,115)(H,99,109)(H,100,116)(H,101,119)(H,102,111)(H,103,118)(H,104,112)/p+6/t48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-,67-/m0/s1
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DuplicatesCHEMBL5199837_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199837_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199837_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199837_p7.sdf