CompChem-Database: details for selected entry

CHEMBL5188925_s0_p0 (2530935)

FormulaC75H140N34O12
MW1710.15
InChIKeyXHTZWBQWWCRAFD-ROIJPRATNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms261
Number_Heavy_Atoms121
Number_Rings1
Number_Bonds261
Rotat_Bonds79
Unbranched_Chain4
Chiral_Centers16
ONatoms46
HB_Donor27
HB_Acceptor12
OpenEye_HB_Donors43
OpenEye_HB_Acceptors20
Lipinski_HB_Donors34
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-8.57
logP7.4388
PSA822.51
MR460.616
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-460.15499
PM7_Total_Energy_ev-20980.08465
PM7_Electronic_Energy_ev-388767.0681
PM7_Dipole_Debye8.22333
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.926
PM7_LUMO_Energy_ev0.144
PM7_COSMO_Area_square_ang1631.1
PM7_COSMO_Volue_cubic_ang2247.12
PM7_Electron_Affinity_ev-0.144
PM7_Ionization_Energy_ev7.926
PM7_Energy_Gap_ev8.07
PM7_Global_Hardness_ev4.035
PM7_Global_Softness_ev0.24783147459727387
PM7_Chemical_Potential_ev-3.891
PM7_Electronigativity_ev3.891
PM7_Back_Donation_Energy_ev-1.00875
PM7_Electrophilicity_ev1.8760695167286245
OPENEYE_Name(2~{S},3~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]-3-methyl-pentanamide
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)C(C)CC)CCCNC(=N)N)C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILESCC[C@@H]([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)CCCNC(=N)N)[C@H](CC)C)CCCNC(=N)N)[C@H](CC)C)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)C
InChI1/C75H140N34O12/c1-9-40(5)53(106-58(111)45(76)25-16-32-92-69(78)79)66(119)103-50(30-21-37-97-74(88)89)63(116)108-55(42(7)11-3)67(120)102-49(29-20-36-96-73(86)87)60(113)100-47(27-18-34-94-71(82)83)59(112)101-48(28-19-35-95-72(84)85)61(114)105-52(39-44-23-14-13-15-24-44)64(117)109-56(43(8)12-4)68(121)104-51(31-22-38-98-75(90)91)62(115)107-54(41(6)10-2)65(118)99-46(57(77)110)26-17-33-93-70(80)81/h13-15,23-24,40-43,45-56H,9-12,16-22,25-39,76H2,1-8H3,(H2,77,110)(H,99,118)(H,100,113)(H,101,112)(H,102,120)(H,103,119)(H,104,121)(H,105,114)(H,106,111)(H,107,115)(H,108,116)(H,109,117)(H4,78,79,92)(H4,80,81,93)(H4,82,83,94)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)/f/h78,80,82,84,86,88,90,92-109H,77,79,81,83,85,87,89,91H2
InChI_3D1S/C75H140N34O12/c1-9-40(5)53(106-58(111)45(76)25-16-32-92-69(78)79)66(119)103-50(30-21-37-97-74(88)89)63(116)108-55(42(7)11-3)67(120)102-49(29-20-36-96-73(86)87)60(113)100-47(27-18-34-94-71(82)83)59(112)101-48(28-19-35-95-72(84)85)61(114)105-52(39-44-23-14-13-15-24-44)64(117)109-56(43(8)12-4)68(121)104-51(31-22-38-98-75(90)91)62(115)107-54(41(6)10-2)65(118)99-46(57(77)110)26-17-33-93-70(80)81/h13-15,23-24,40-43,45-56H,9-12,16-22,25-39,76H2,1-8H3,(H2,77,110)(H,99,118)(H,100,113)(H,101,112)(H,102,120)(H,103,119)(H,104,121)(H,105,114)(H,106,111)(H,107,115)(H,108,116)(H,109,117)(H4,78,79,92)(H4,80,81,93)(H4,82,83,94)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)/t40-,41-,42-,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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DuplicatesCHEMBL5188925_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188925_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188925_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188925_s0_p0.sdf