CompChem-Database: details for selected entry

CHEMBL5196934_p7 (2539783)

FormulaC68H116N15O16
MW1399.76
InChIKeyWZAFHVBOWRPDTM-ULVBFBCZNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms216
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds217
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.76
logP2.3939
PSA496.31
MR376.322
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-738.43035
PM7_Total_Energy_ev-17438.98252
PM7_Electronic_Energy_ev-333651.94102
PM7_Dipole_Debye11.15066
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.059
PM7_LUMO_Energy_ev-2.046
PM7_COSMO_Area_square_ang1066.47
PM7_COSMO_Volue_cubic_ang1811.6
PM7_Electron_Affinity_ev2.046
PM7_Ionization_Energy_ev11.059
PM7_Energy_Gap_ev9.013
PM7_Global_Hardness_ev4.5065
PM7_Global_Softness_ev0.22190169754798625
PM7_Chemical_Potential_ev-6.5525
PM7_Electronigativity_ev6.5525
PM7_Back_Donation_Energy_ev-1.126625
PM7_Electrophilicity_ev4.763703123266393
OPENEYE_Name(4~{S})-5-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-4-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-5-oxo-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)CCCC[NH3+])C)C(C)C)C(C)CC)CCC(=O)[O-])[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCC(=O)O)C
InChI1/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)46(25-26-54(86)87)76-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)78-49(31-38(6)7)63(94)79-50(32-39(8)9)64(95)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)62(93)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,92)(H,79,94)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/p+1/fC68H116N15O16/h69-70,72-82H,71H2/q+1
InChI_3D1S/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)46(25-26-54(86)87)76-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)78-49(31-38(6)7)63(94)79-50(32-39(8)9)64(95)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)62(93)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,92)(H,79,94)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/p+2/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
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DuplicatesCHEMBL5196934_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196934_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196934_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196934_p7.sdf