CompChem-Database: details for selected entry

DB11724_p0 (9426)

FormulaC71H110N24O18S
MW1619.86
InChIKeyQXZBMSIDSOZZHK-BGJVHKKFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms224
Number_Heavy_Atoms114
Number_Rings4
Number_Bonds227
Rotat_Bonds65
Unbranched_Chain4
Chiral_Centers12
ONatoms42
HB_Donor22
HB_Acceptor19
OpenEye_HB_Donors28
OpenEye_HB_Acceptors20
Lipinski_HB_Donors23
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-7.78
logP2.5988
PSA711.43
MR415.656
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-862.51829
PM7_Total_Energy_ev-20175.61077
PM7_Electronic_Energy_ev-399866.68042
PM7_Dipole_Debye12.1269
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.094
PM7_LUMO_Energy_ev-0.542
PM7_COSMO_Area_square_ang1212.46
PM7_COSMO_Volue_cubic_ang1995.09
PM7_Electron_Affinity_ev0.542
PM7_Ionization_Energy_ev8.094
PM7_Energy_Gap_ev7.552
PM7_Global_Hardness_ev3.776
PM7_Global_Softness_ev0.2648305084745763
PM7_Chemical_Potential_ev-4.318
PM7_Electronigativity_ev4.318
PM7_Back_Donation_Energy_ev-0.944
PM7_Electrophilicity_ev2.4688988347457625
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[[2-[[(1~{S})-3-amino-1-[[(1~{S})-4-amino-1-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc3c[nH]cn3)C(C)C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4
Canonical_SMILESCSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC(=O)N)CCC(=O)N)C)CC(C)C
InChI1/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/f/h76,78-79,81-82,84-95H,72-75,77H2
InChI_3D1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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DuplicatesDB11724_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11724_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11724_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11724_p0.sdf