CompChem-Database: details for selected entry

CHEMBL5189148_s0_p7 (2531198)

FormulaC57H122N32O12
MW1447.8
InChIKeyCAGINMFQYFMCTE-DGIOXIMUNA-V
Entry_Date2023-09-01
Net_Charge8
Number_Atoms223
Number_Heavy_Atoms101
Number_Rings0
Number_Bonds222
Rotat_Bonds71
Unbranched_Chain5
Chiral_Centers10
ONatoms44
HB_Donor26
HB_Acceptor12
OpenEye_HB_Donors49
OpenEye_HB_Acceptors13
Lipinski_HB_Donors32
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-12.45
logP0.6427
PSA797.26
MR381.4
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1194.6899
PM7_Total_Energy_ev-18081.10349
PM7_Electronic_Energy_ev-275933.67665
PM7_Dipole_Debye38.66847
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-18.956
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang1510.72
PM7_COSMO_Volue_cubic_ang1818.56
PM7_Electron_Affinity_ev0.276
PM7_Ionization_Energy_ev-8.014
PM7_Energy_Gap_ev8.014
PM7_Global_Hardness_ev4.007
PM7_Global_Softness_ev0.2495632642874969
PM7_Chemical_Potential_ev-4.135
PM7_Electronigativity_ev4.135
PM7_Back_Donation_Energy_ev-1.00175
PM7_Electrophilicity_ev2.133544422261043
OPENEYE_Name[[[(4~{S})-4-acetamido-5-[2-[2-[[(1~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R},2~{R})-1-carbamoyl-2-hydroxy-propyl]carbamoyl]butyl]carbamoyl]-5-azaniumyl-pentyl]carbamoyl]-5-azaniumyl-pentyl]carbamoyl]butyl]carbamoyl]butyl]carbamoyl]butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-[3-[[amino(azaniumylidene)methyl]amino]propyl]hydrazino]-5-oxo-pentyl]amino]-amino-methylene]ammonium
SMILESC(=O)(C)NC(C(=O)NN(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)O)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)[C@H](O)C)CCCNC(=[NH2])N)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN(NC(=O)[C@@H](NC(=O)C)CCCNC(=[NH2])N)CCCNC(=[NH2])N)C)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C57H114N32O12/c1-31(79-41(92)30-89(29-13-28-78-57(71)72)88-51(101)40(80-33(3)91)20-12-27-77-56(69)70)44(94)81-36(16-8-23-73-52(61)62)47(97)84-38(18-10-25-75-54(65)66)49(99)85-37(17-9-24-74-53(63)64)48(98)83-34(14-4-6-21-58)45(95)82-35(15-5-7-22-59)46(96)86-39(19-11-26-76-55(67)68)50(100)87-42(32(2)90)43(60)93/h31-32,34-40,42,90H,4-30,58-59H2,1-3H3,(H2,60,93)(H,79,92)(H,80,91)(H,81,94)(H,82,95)(H,83,98)(H,84,97)(H,85,99)(H,86,96)(H,87,100)(H,88,101)(H4,61,62,73)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H4,71,72,78)/p+8/fC57H122N32O12/h58-59,73-88H,60-72H2/q+8
InChI_3D1S/C57H120N32O12/c1-31(79-41(92)30-89(29-13-28-78-57(71)72)88-51(101)40(80-33(3)91)20-12-27-77-56(69)70)44(94)81-36(16-8-23-73-52(61)62)47(97)84-38(18-10-25-75-54(65)66)49(99)85-37(17-9-24-74-53(63)64)48(98)83-34(14-4-6-21-58)45(95)82-35(15-5-7-22-59)46(96)86-39(19-11-26-76-55(67)68)50(100)87-42(32(2)90)43(60)93/h31-32,34-40,42,73-78,90H,4-30,58-59,61-72H2,1-3H3,(H2,60,93)(H,79,92)(H,80,91)(H,81,94)(H,82,95)(H,83,98)(H,84,97)(H,85,99)(H,86,96)(H,87,100)(H,88,101)/p+2/t31-,32+,34-,35-,36-,37-,38-,39-,40-,42+/m0/s1
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DuplicatesCHEMBL5189148_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189148_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189148_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189148_s0_p7.sdf