retrievium

CC1(CC(=C(C(=O)C1)/C=N/CCN2CCN(CC2)[C@@H]3CC(=O)N(C3=O)c4ccccc4)[O-])C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CC1(CC(=C(C(=O)C1)/C=N/CCN2CCN(CC2)[C@@H]3CC(=O)N(C3=O)c4ccccc4)[O-])C
mol_mass	451.23453
pressure	1
basis_set	6-31G(d)
homo_lumo	8.32961
basis_count	557
energy_zpve	0.57587
final_inchi	InChI=1/C25H31N4O4/c1-25(2)15-21(30)19(22(31)16-25)17-26-8-9-27-10-12-28(13-11-27)20-14-23(32)29(24(20)33)18-6-4-3-5-7-18/h3-7,17,20H,8-16H2,1-2H3/t20-/m1/s1
num_occ_orb	121
energy_at_0k	-1481.472679
input_smiles	[O-]C1=C(/C=N/CCN2CCN(CC2)[C@@H]2CC(=O)N(C2=O)c2ccccc2)C(=O)CC(C1)(C)C
num_orbitals	557
num_virt_orb	436
final_std_inchi	InChI=1S/C25H31N4O4/c1-25(2)15-21(30)19(22(31)16-25)17-26-8-9-27-10-12-28(13-11-27)20-14-23(32)29(24(20)33)18-6-4-3-5-7-18/h3-7,17,20H,8-16H2,1-2H3/t20-/m1/s1
energy_thermochem	-1481.443907
entropy_thermochem	3.180916D-04
num_imaginary_freq	0
enthalpy_thermochem	-1481.442963
final_std_inchi_key	InChIKey=CLRRTSMKARXNSM-HXUWFJFHSA-N
final_isomeric_smiles	CC1(C)CC(=O)[C](C=NCCN2CCN(CC2)[C@@H]3CC(=O)N([C]4[CH][CH][CH][CH][CH]4)C3=O)C(=O)C1
final_canonical_smiles	O=C1[C@@H](CC(=O)N1[C]1[CH][CH][CH][CH][CH]1)[N@@]1CCN(CC1)CC/N=[CH][C]1[C](=O)CC(C[C]1=O)(C)C
gibbs_energy_thermochem	-1481.537802
thermal_correction_to_energy	0.604641
thermal_correction_to_enthalpy	0.605586
thermal_correction_to_gibbs_energy	0.510747