CompChem-Database: details for selected entry

CHEMBL5187342_s0_p7 (2529247)

FormulaC84H106N20O9
MW1539.89
InChIKeyQYSHXPKALNIKQE-VDSITNEFNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms220
Number_Heavy_Atoms113
Number_Rings8
Number_Bonds227
Rotat_Bonds55
Unbranched_Chain4
Chiral_Centers8
ONatoms29
HB_Donor17
HB_Acceptor9
OpenEye_HB_Donors30
OpenEye_HB_Acceptors9
Lipinski_HB_Donors20
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP4.58
logP12.1238
PSA524.92
MR441.857
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol538.83653
PM7_Total_Energy_ev-18098.38216
PM7_Electronic_Energy_ev-357025.49933
PM7_Dipole_Debye111.50458
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13
PM7_LUMO_Energy_ev-8.846
PM7_COSMO_Area_square_ang1213.97
PM7_COSMO_Volue_cubic_ang1885.53
PM7_Electron_Affinity_ev8.846
PM7_Ionization_Energy_ev13
PM7_Energy_Gap_ev4.154
PM7_Global_Hardness_ev2.077
PM7_Global_Softness_ev0.4814636494944632
PM7_Chemical_Potential_ev-10.923
PM7_Electronigativity_ev10.923
PM7_Back_Donation_Energy_ev-0.51925
PM7_Electrophilicity_ev28.722178382282138
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESc1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc3ccc(cc3)c4ccccc4)Cc5ccc(cc5)c6ccccc6)Cc7ccc(cc7)c8ccccc8)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C84H102N20O9/c85-65(25-13-45-94-81(86)87)73(105)98-66(26-14-46-95-82(88)89)74(106)99-67(27-15-47-96-83(90)91)75(107)100-68(28-16-48-97-84(92)93)76(108)101-69(49-53-29-37-61(38-30-53)57-17-5-1-6-18-57)77(109)102-70(50-54-31-39-62(40-32-54)58-19-7-2-8-20-58)78(110)103-71(51-55-33-41-63(42-34-55)59-21-9-3-10-22-59)79(111)104-72(80(112)113)52-56-35-43-64(44-36-56)60-23-11-4-12-24-60/h1-12,17-24,29-44,65-72H,13-16,25-28,45-52,85H2,(H,98,105)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,112,113)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/p+4/fC84H106N20O9/h85,94-104H,86-93H2/q+4
InChI_3D1S/C84H106N20O9/c85-65(25-13-45-94-81(86)87)73(105)98-66(26-14-46-95-82(88)89)74(106)99-67(27-15-47-96-83(90)91)75(107)100-68(28-16-48-97-84(92)93)76(108)101-69(49-53-29-37-61(38-30-53)57-17-5-1-6-18-57)77(109)102-70(50-54-31-39-62(40-32-54)58-19-7-2-8-20-58)78(110)103-71(51-55-33-41-63(42-34-55)59-21-9-3-10-22-59)79(111)104-72(80(112)113)52-56-35-43-64(44-36-56)60-23-11-4-12-24-60/h1-12,17-24,29-44,65-72,94-97H,13-16,25-28,45-52,85-93H2,(H,98,105)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,112,113)/p+1/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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DuplicatesCHEMBL5187342_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187342_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187342_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187342_s0_p7.sdf