CompChem-Database: details for selected entry

CHEMBL5187648 (2529569)

FormulaC69H122N14O16
MW1403.81
InChIKeyNYCPEKUPVMQYDG-RTRGXYJQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms221
Number_Heavy_Atoms99
Number_Rings1
Number_Bonds221
Rotat_Bonds61
Unbranched_Chain9
Chiral_Centers11
ONatoms30
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors18
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP2.24
logP7.1783
PSA481.04
MR379.435
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-918.05772
PM7_Total_Energy_ev-17464.19435
PM7_Electronic_Energy_ev-309636.00091
PM7_Dipole_Debye9.40155
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.77
PM7_LUMO_Energy_ev0.581
PM7_COSMO_Area_square_ang1208.27
PM7_COSMO_Volue_cubic_ang1856.85
PM7_Electron_Affinity_ev-0.581
PM7_Ionization_Energy_ev8.77
PM7_Energy_Gap_ev9.351
PM7_Global_Hardness_ev4.6755
PM7_Global_Softness_ev0.21388086835632553
PM7_Chemical_Potential_ev-4.0945
PM7_Electronigativity_ev4.0945
PM7_Back_Donation_Energy_ev-1.168875
PM7_Electrophilicity_ev1.7928489199016149
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-[[(1~{R})-1-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-1-methyl-propyl]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)CC)(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)N[C@@](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)(CC)C)(C)C)CCC(=O)N)CCC(=O)N)(CC)C)(C)C
InChI1/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-67(12,13)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)63(97)76-45(31-34-50(70)85)56(90)74-47(33-36-52(72)87)59(93)80-66(10,11)62(96)82-69(15,19-4)64(98)77-46(32-35-51(71)86)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,97)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,96)/f/h73-82H,70-72H2
InChI_3D1S/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-67(12,13)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)63(97)76-45(31-34-50(70)85)56(90)74-47(33-36-52(72)87)59(93)80-66(10,11)62(96)82-69(15,19-4)64(98)77-46(32-35-51(71)86)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,97)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,96)/b21-17+/t43-,44+,45+,46+,47+,48+,49+,54+,55-,68-,69-/m1/s1
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DuplicatesCHEMBL5187648
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187648.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187648.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187648.sdf