CompChem-Database: details for selected entry

CHEMBL5196557_p7 (2539359)

FormulaC62H90N12O16S
MW1291.52
InChIKeyZUOLDIVPCPAUOQ-CFWDSKOSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds184
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers11
ONatoms28
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors14
Lipinski_HB_Donors14
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-0.26
logP3.3913
PSA488.01
MR338.372
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-724.15718
PM7_Total_Energy_ev-15971.82844
PM7_Electronic_Energy_ev-262112.02788
PM7_Dipole_Debye12.71104
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.296
PM7_LUMO_Energy_ev-0.591
PM7_COSMO_Area_square_ang1090.11
PM7_COSMO_Volue_cubic_ang1530.13
PM7_Electron_Affinity_ev0.591
PM7_Ionization_Energy_ev8.296
PM7_Energy_Gap_ev7.705
PM7_Global_Hardness_ev3.8525
PM7_Global_Softness_ev0.25957170668397145
PM7_Chemical_Potential_ev-4.4435
PM7_Electronigativity_ev4.4435
PM7_Back_Donation_Energy_ev-0.963125
PM7_Electrophilicity_ev2.562581732641142
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methoxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate
SMILESc1ccc(cc1)CC(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)N)CCSC)Cc2ccc(cc2)O)C(C)C)CCOC)Cc3ccc(cc3)O)CC(=O)N)CC(C)C)CC(=O)[O-])C(C)CC)[NH3+]
Canonical_SMILESCOCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C62H90N12O16S/c1-9-35(6)52(74-54(81)41(63)28-36-13-11-10-12-14-36)62(89)72-48(32-50(78)79)60(87)68-44(27-33(2)3)56(83)70-47(31-49(64)77)59(86)69-45(29-37-15-19-39(75)20-16-37)58(85)67-43(23-25-90-7)55(82)73-51(34(4)5)61(88)71-46(30-38-17-21-40(76)22-18-38)57(84)66-42(53(65)80)24-26-91-8/h10-22,33-35,41-48,51-52,75-76H,9,23-32,63H2,1-8H3,(H2,64,77)(H2,65,80)(H,66,84)(H,67,85)(H,68,87)(H,69,86)(H,70,83)(H,71,88)(H,72,89)(H,73,82)(H,74,81)(H,78,79)/f/h63,66-74H,64-65H2
InChI_3D1S/C62H90N12O16S/c1-9-35(6)52(74-54(81)41(63)28-36-13-11-10-12-14-36)62(89)72-48(32-50(78)79)60(87)68-44(27-33(2)3)56(83)70-47(31-49(64)77)59(86)69-45(29-37-15-19-39(75)20-16-37)58(85)67-43(23-25-90-7)55(82)73-51(34(4)5)61(88)71-46(30-38-17-21-40(76)22-18-38)57(84)66-42(53(65)80)24-26-91-8/h10-22,33-35,41-48,51-52,75-76H,9,23-32,63H2,1-8H3,(H2,64,77)(H2,65,80)(H,66,84)(H,67,85)(H,68,87)(H,69,86)(H,70,83)(H,71,88)(H,72,89)(H,73,82)(H,74,81)(H,78,79)/p+1/t35-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1
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DuplicatesCHEMBL5196557_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196557_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196557_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196557_p7.sdf