CompChem-Database: details for selected entry

DB11882_p7 (9607)

FormulaC62H96N16O22
MW1417.54
InChIKeyHEEWEZGQMLZMFE-VRASYOJBNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms200
Number_Heavy_Atoms100
Number_Rings4
Number_Bonds203
Rotat_Bonds57
Unbranched_Chain5
Chiral_Centers12
ONatoms38
HB_Donor16
HB_Acceptor22
OpenEye_HB_Donors16
OpenEye_HB_Acceptors22
Lipinski_HB_Donors12
Lipinski_HB_Acceptors38
Lipinski_Violations3
XLogP30
XLogP-4.81
logP-3.9834
PSA576.72
MR364.77
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1112.85769
PM7_Total_Energy_ev-18398.14737
PM7_Electronic_Energy_ev-325182.97683
PM7_Dipole_Debye36.6104
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.123
PM7_LUMO_Energy_ev3.183
PM7_COSMO_Area_square_ang1067.44
PM7_COSMO_Volue_cubic_ang1690
PM7_Electron_Affinity_ev-3.183
PM7_Ionization_Energy_ev4.123
PM7_Energy_Gap_ev7.306
PM7_Global_Hardness_ev3.653
PM7_Global_Softness_ev0.2737476047084588
PM7_Chemical_Potential_ev-0.47
PM7_Electronigativity_ev0.47
PM7_Back_Donation_Energy_ev-0.91325
PM7_Electrophilicity_ev0.030235422940049276
OPENEYE_Name(4~{S})-4-[(2-azaniumylacetyl)amino]-5-[(2~{S})-2-[(2~{S})-2-[(2~{S})-2-[[2-[[(1~{S})-5-azaniumyl-1-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-1-(carboxylatomethyl)-2-[[(1~{S})-1-(carboxylatomethyl)-2-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxo-pentanoate
SMILESC(=O)(C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)CC(C)C)C)CC(=O)[O-])CC(=O)[O-])C)CCCC[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)C)CC(=O)O)CC(=O)O)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)O
InChI1/C62H98N16O22/c1-31(2)25-37(55(92)74-50(32(3)4)62(99)100)71-46(81)29-65-51(88)33(5)67-53(90)38(26-48(84)85)73-54(91)39(27-49(86)87)72-52(89)34(6)68-57(94)41-15-10-21-75(41)58(95)35(13-7-8-20-63)70-45(80)30-66-56(93)40-14-9-22-76(40)60(97)43-17-12-24-78(43)61(98)42-16-11-23-77(42)59(96)36(18-19-47(82)83)69-44(79)28-64/h31-43,50H,7-30,63-64H2,1-6H3,(H,65,88)(H,66,93)(H,67,90)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,92)(H,82,83)(H,84,85)(H,86,87)(H,99,100)/p-2/fC62H96N16O22/h63-74H/q-2
InChI_3D1S/C62H98N16O22/c1-31(2)25-37(55(92)74-50(32(3)4)62(99)100)71-46(81)29-65-51(88)33(5)67-53(90)38(26-48(84)85)73-54(91)39(27-49(86)87)72-52(89)34(6)68-57(94)41-15-10-21-75(41)58(95)35(13-7-8-20-63)70-45(80)30-66-56(93)40-14-9-22-76(40)60(97)43-17-12-24-78(43)61(98)42-16-11-23-77(42)59(96)36(18-19-47(82)83)69-44(79)28-64/h31-43,50H,7-30,63-64H2,1-6H3,(H,65,88)(H,66,93)(H,67,90)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,92)(H,82,83)(H,84,85)(H,86,87)(H,99,100)/p+2/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1
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DuplicatesDB11882_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11882_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11882_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11882_p7.sdf