CompChem-Database: details for selected entry

DB15366_s0_p7 (12419)

FormulaC72H117N20O19
MW1566.84
InChIKeyLGANPTNILMNMES-YGQGRZLCNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms231
Number_Heavy_Atoms111
Number_Rings4
Number_Bonds234
Rotat_Bonds67
Unbranched_Chain5
Chiral_Centers13
ONatoms39
HB_Donor20
HB_Acceptor20
OpenEye_HB_Donors26
OpenEye_HB_Acceptors20
Lipinski_HB_Donors18
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-2.34
logP-0.9224
PSA639.42
MR414.321
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-788.6837
PM7_Total_Energy_ev-19758.66669
PM7_Electronic_Energy_ev-408052.36799
PM7_Dipole_Debye16.98408
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.657
PM7_LUMO_Energy_ev-1.811
PM7_COSMO_Area_square_ang1091.59
PM7_COSMO_Volue_cubic_ang1942.09
PM7_Electron_Affinity_ev1.811
PM7_Ionization_Energy_ev10.657
PM7_Energy_Gap_ev8.846
PM7_Global_Hardness_ev4.423
PM7_Global_Softness_ev0.22609088853719195
PM7_Chemical_Potential_ev-6.234
PM7_Electronigativity_ev6.234
PM7_Back_Donation_Energy_ev-1.10575
PM7_Electrophilicity_ev4.393257517522044
OPENEYE_Name(4~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carboxylato-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-1-(carboxylatomethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-5-azaniumyl-pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-5-oxo-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CC(C)C)CC(=O)[O-])C(C)C)CCCC[NH3+])CO)Cc4c[nH]cn4)CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)CC(C)C)CC(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCC(=O)O)Cc1ccccc1)CC(C)C)Cc1nc[nH]c1)CO
InChI1/C72H116N20O19/c1-39(2)31-48(84-63(102)49(33-42-17-8-7-9-18-42)85-60(99)46(24-25-56(94)95)81-59(98)44(75)19-10-12-26-73)62(101)88-52(34-43-36-78-38-80-43)70(109)92-30-16-23-55(92)67(106)89-53(37-93)65(104)82-45(20-11-13-27-74)61(100)90-58(41(5)6)68(107)86-50(35-57(96)97)64(103)87-51(32-40(3)4)69(108)91-29-15-22-54(91)66(105)83-47(71(110)111)21-14-28-79-72(76)77/h7-9,17-18,36,38-41,44-55,58,93H,10-16,19-35,37,73-75H2,1-6H3,(H,78,80)(H,81,98)(H,82,104)(H,83,105)(H,84,102)(H,85,99)(H,86,107)(H,87,103)(H,88,101)(H,89,106)(H,90,100)(H,94,95)(H,96,97)(H,110,111)(H4,76,77,79)/p+1/fC72H117N20O19/h73-75,78-79,81-90H,76-77H2/q+1
InChI_3D1S/C72H117N20O19/c1-39(2)31-48(84-63(102)49(33-42-17-8-7-9-18-42)85-60(99)46(24-25-56(94)95)81-59(98)44(75)19-10-12-26-73)62(101)88-52(34-43-36-78-38-80-43)70(109)92-30-16-23-55(92)67(106)89-53(37-93)65(104)82-45(20-11-13-27-74)61(100)90-58(41(5)6)68(107)86-50(35-57(96)97)64(103)87-51(32-40(3)4)69(108)91-29-15-22-54(91)66(105)83-47(71(110)111)21-14-28-79-72(76)77/h7-9,17-18,36,38-41,44-55,58,79,93H,10-16,19-35,37,73-77H2,1-6H3,(H,78,80)(H,81,98)(H,82,104)(H,83,105)(H,84,102)(H,85,99)(H,86,107)(H,87,103)(H,88,101)(H,89,106)(H,90,100)(H,94,95)(H,96,97)(H,110,111)/p+3/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
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DuplicatesDB15366_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15366_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15366_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15366_s0_p7.sdf