CompChem-Database: details for selected entry

CHEMBL5198300_p0 (2541213)

FormulaC82H104N20O28
MW1817.84
InChIKeyPMLGRSLMYISZQB-KDZDMCBUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms234
Number_Heavy_Atoms130
Number_Rings7
Number_Bonds240
Rotat_Bonds72
Unbranched_Chain2
Chiral_Centers14
ONatoms48
HB_Donor25
HB_Acceptor28
OpenEye_HB_Donors28
OpenEye_HB_Acceptors23
Lipinski_HB_Donors25
Lipinski_HB_Acceptors48
Lipinski_Violations3
XLogP30
XLogP-11.57
logP1.606
PSA781.98
MR453.023
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1205.83626
PM7_Total_Energy_ev-23477.58566
PM7_Electronic_Energy_ev-410348.68268
PM7_Dipole_Debye12.50877
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.304
PM7_LUMO_Energy_ev-0.308
PM7_COSMO_Area_square_ang1449.53
PM7_COSMO_Volue_cubic_ang2140.23
PM7_Electron_Affinity_ev0.308
PM7_Ionization_Energy_ev8.304
PM7_Energy_Gap_ev7.996
PM7_Global_Hardness_ev3.998
PM7_Global_Softness_ev0.25012506253126565
PM7_Chemical_Potential_ev-4.306
PM7_Electronigativity_ev4.306
PM7_Back_Donation_Energy_ev-0.9995
PM7_Electrophilicity_ev2.318863931965983
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxy-propanoyl]amino]pentanedioic acid
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CC(=O)O)C(C)C)Cc3c[nH]c4c3cccc4)CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(Cc6c[nH]c7c6cccc7)NC(=O)C(CC(=O)O)N
Canonical_SMILESOC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=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)CCC(=O)O)CC(=O)O)C(C)C)Cc1c[nH]c2c1cccc2)CC(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CC(=O)O)N)CC(=O)N)C)C)CCC(=O)O
InChI1/C82H104N20O28/c1-37(2)68(80(127)100-58(32-67(114)115)77(124)95-52(82(129)130)21-24-65(110)111)101-78(125)55(28-42-35-88-49-17-10-7-14-45(42)49)98-76(123)56(30-60(84)103)92-62(105)36-89-71(118)53(26-40-33-86-47-15-8-5-12-43(40)47)97-73(120)51(20-23-64(108)109)94-72(119)50(19-22-63(106)107)93-69(116)38(3)90-79(126)59-18-11-25-102(59)81(128)39(4)91-74(121)57(31-61(85)104)99-75(122)54(96-70(117)46(83)29-66(112)113)27-41-34-87-48-16-9-6-13-44(41)48/h5-10,12-17,33-35,37-39,46,50-59,68,86-88H,11,18-32,36,83H2,1-4H3,(H2,84,103)(H2,85,104)(H,89,118)(H,90,126)(H,91,121)(H,92,105)(H,93,116)(H,94,119)(H,95,124)(H,96,117)(H,97,120)(H,98,123)(H,99,122)(H,100,127)(H,101,125)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/f/h89-101,106,108,110,112,114,129H,84-85H2
InChI_3D1S/C82H104N20O28/c1-37(2)68(80(127)100-58(32-67(114)115)77(124)95-52(82(129)130)21-24-65(110)111)101-78(125)55(28-42-35-88-49-17-10-7-14-45(42)49)98-76(123)56(30-60(84)103)92-62(105)36-89-71(118)53(26-40-33-86-47-15-8-5-12-43(40)47)97-73(120)51(20-23-64(108)109)94-72(119)50(19-22-63(106)107)93-69(116)38(3)90-79(126)59-18-11-25-102(59)81(128)39(4)91-74(121)57(31-61(85)104)99-75(122)54(96-70(117)46(83)29-66(112)113)27-41-34-87-48-16-9-6-13-44(41)48/h5-10,12-17,33-35,37-39,46,50-59,68,86-88H,11,18-32,36,83H2,1-4H3,(H2,84,103)(H2,85,104)(H,89,118)(H,90,126)(H,91,121)(H,92,105)(H,93,116)(H,94,119)(H,95,124)(H,96,117)(H,97,120)(H,98,123)(H,99,122)(H,100,127)(H,101,125)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/t38-,39-,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,68-/m0/s1
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DuplicatesCHEMBL5198300_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198300_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198300_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198300_p0.sdf