CompChem-Database: details for selected entry

CHEMBL5193831_p0 (2536381)

FormulaC78H131N19O20
MW1655.01
InChIKeyIVKVSMJANBYJQF-FYVRUNJPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms248
Number_Heavy_Atoms117
Number_Rings2
Number_Bonds249
Rotat_Bonds74
Unbranched_Chain5
Chiral_Centers16
ONatoms39
HB_Donor22
HB_Acceptor20
OpenEye_HB_Donors27
OpenEye_HB_Acceptors21
Lipinski_HB_Donors22
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-0.84
logP6.8801
PSA653.16
MR433.022
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1000.42423
PM7_Total_Energy_ev-20803.35995
PM7_Electronic_Energy_ev-339136.20121
PM7_Dipole_Debye8.76019
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.554
PM7_LUMO_Energy_ev-0.229
PM7_COSMO_Area_square_ang1619.33
PM7_COSMO_Volue_cubic_ang2173.71
PM7_Electron_Affinity_ev0.229
PM7_Ionization_Energy_ev8.554
PM7_Energy_Gap_ev8.325
PM7_Global_Hardness_ev4.1625
PM7_Global_Softness_ev0.24024024024024024
PM7_Chemical_Potential_ev-4.3915
PM7_Electronigativity_ev4.3915
PM7_Back_Donation_Energy_ev-1.040625
PM7_Electrophilicity_ev2.3165492192192194
OPENEYE_Name(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-5-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-amino-3-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid
SMILESc1ccc2c(c1)c(c[nH]2)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)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)CC)CCC(=O)N)CCCCN)C)C)CC(=O)O)CC(C)C)CC(C)C)CCCCN)CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)N
Canonical_SMILESNCCCC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)CCC(=O)N)CCCCN)C)C)CC(=O)O)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N)CC(=O)O)CCCCN
InChI1/C78H131N19O20/c1-13-43(9)63(83)76(114)95-58(38-62(101)102)75(113)93-56(36-47-39-84-49-24-16-15-23-48(47)49)74(112)89-51(26-18-21-31-80)68(106)88-52(27-19-22-32-81)69(107)91-54(33-40(3)4)72(110)92-55(34-41(5)6)73(111)94-57(37-61(99)100)71(109)86-45(11)65(103)85-46(12)66(104)87-50(25-17-20-30-79)67(105)90-53(28-29-60(82)98)70(108)97-64(44(10)14-2)77(115)96-59(78(116)117)35-42(7)8/h15-16,23-24,39-46,50-59,63-64,84H,13-14,17-22,25-38,79-81,83H2,1-12H3,(H2,82,98)(H,85,103)(H,86,109)(H,87,104)(H,88,106)(H,89,112)(H,90,105)(H,91,107)(H,92,110)(H,93,113)(H,94,111)(H,95,114)(H,96,115)(H,97,108)(H,99,100)(H,101,102)(H,116,117)/f/h85-97,99,101,116H,82H2
InChI_3D1S/C78H131N19O20/c1-13-43(9)63(83)76(114)95-58(38-62(101)102)75(113)93-56(36-47-39-84-49-24-16-15-23-48(47)49)74(112)89-51(26-18-21-31-80)68(106)88-52(27-19-22-32-81)69(107)91-54(33-40(3)4)72(110)92-55(34-41(5)6)73(111)94-57(37-61(99)100)71(109)86-45(11)65(103)85-46(12)66(104)87-50(25-17-20-30-79)67(105)90-53(28-29-60(82)98)70(108)97-64(44(10)14-2)77(115)96-59(78(116)117)35-42(7)8/h15-16,23-24,39-46,50-59,63-64,84H,13-14,17-22,25-38,79-81,83H2,1-12H3,(H2,82,98)(H,85,103)(H,86,109)(H,87,104)(H,88,106)(H,89,112)(H,90,105)(H,91,107)(H,92,110)(H,93,113)(H,94,111)(H,95,114)(H,96,115)(H,97,108)(H,99,100)(H,101,102)(H,116,117)/t43-,44-,45-,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
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DuplicatesCHEMBL5193831_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193831_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193831_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193831_p0.sdf