CompChem-Database: details for selected entry

CHEMBL5192277 (2534646)

FormulaC68H120N14O16
MW1389.78
InChIKeyHTNVGWQYXYWDBJ-XIVWMXPTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms218
Number_Heavy_Atoms98
Number_Rings1
Number_Bonds218
Rotat_Bonds60
Unbranched_Chain9
Chiral_Centers10
ONatoms30
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors18
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP1.75
logP6.7882
PSA481.04
MR374.628
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-914.13039
PM7_Total_Energy_ev-17314.36856
PM7_Electronic_Energy_ev-302075.93966
PM7_Dipole_Debye14.98609
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.823
PM7_LUMO_Energy_ev0.321
PM7_COSMO_Area_square_ang1215.32
PM7_COSMO_Volue_cubic_ang1795.06
PM7_Electron_Affinity_ev-0.321
PM7_Ionization_Energy_ev8.823
PM7_Energy_Gap_ev9.144
PM7_Global_Hardness_ev4.572
PM7_Global_Softness_ev0.21872265966754156
PM7_Chemical_Potential_ev-4.251
PM7_Electronigativity_ev4.251
PM7_Back_Donation_Energy_ev-1.143
PM7_Electrophilicity_ev1.9762687007874016
OPENEYE_Name(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{R})-2-[[(~{E},2~{S},3~{R},4~{R})-2-[[(2~{S})-1-[2-(decanoylamino)-2-methyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-methyl-oct-6-enoyl]amino]-2-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-~{N}-[2-[[2-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-1,1-dimethyl-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]pentanediamide
SMILESC(=CCC(C)C(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)CO)CC(C)C)CCC(=O)N)(C)C)(C)C)CCC(=O)N)CCC(=O)N)(C)CC)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)CCCCCCCCC)O)C
Canonical_SMILESCCCCCCCCCC(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H]([C@@H](C/C=C/C)C)O)C(=O)N[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CO)CC(C)C)CCC(=O)N)(C)C)(C)C)CCC(=O)N)CCC(=O)N)(CC)C)(C)C
InChI1/C68H120N14O16/c1-16-19-21-22-23-24-25-29-52(87)78-67(13,14)64(98)82-36-26-28-48(82)59(93)77-53(54(88)42(8)27-20-17-2)60(94)80-68(15,18-3)63(97)76-45(31-34-50(70)85)55(89)73-46(32-35-51(71)86)58(92)79-66(11,12)62(96)81-65(9,10)61(95)75-44(30-33-49(69)84)56(90)74-47(38-41(6)7)57(91)72-43(39-83)37-40(4)5/h17,20,40-48,53-54,83,88H,16,18-19,21-39H2,1-15H3,(H2,69,84)(H2,70,85)(H2,71,86)(H,72,91)(H,73,89)(H,74,90)(H,75,95)(H,76,97)(H,77,93)(H,78,87)(H,79,92)(H,80,94)(H,81,96)/f/h72-81H,69-71H2
InChI_3D1S/C68H120N14O16/c1-16-19-21-22-23-24-25-29-52(87)78-67(13,14)64(98)82-36-26-28-48(82)59(93)77-53(54(88)42(8)27-20-17-2)60(94)80-68(15,18-3)63(97)76-45(31-34-50(70)85)55(89)73-46(32-35-51(71)86)58(92)79-66(11,12)62(96)81-65(9,10)61(95)75-44(30-33-49(69)84)56(90)74-47(38-41(6)7)57(91)72-43(39-83)37-40(4)5/h17,20,40-48,53-54,83,88H,16,18-19,21-39H2,1-15H3,(H2,69,84)(H2,70,85)(H2,71,86)(H,72,91)(H,73,89)(H,74,90)(H,75,95)(H,76,97)(H,77,93)(H,78,87)(H,79,92)(H,80,94)(H,81,96)/b20-17+/t42-,43+,44+,45+,46+,47+,48+,53+,54-,68-/m1/s1
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DuplicatesCHEMBL5192277
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192277.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192277.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192277.sdf