retrievium

Cc1ccc(cc1)C2=NN=C[C@@H]2C[NH+]3CCC(CC3)C(c4ccccc4)(c5ccccc5)O

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc(cc1)C2=NN=C[C@@H]2C[NH+]3CCC(CC3)C(c4ccccc4)(c5ccccc5)O
mol_mass	438.25454
pressure	1
basis_set	6-31G(d)
homo_lumo	10.25017
basis_count	559
energy_zpve	0.597637
final_inchi	InChI=1/C29H32N3O/c1-22-12-14-23(15-13-22)28-24(20-30-31-28)21-32-18-16-27(17-19-32)29(33,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,20,24,27,32-33H,16-19,21H2,1H3/t24-/m1/s1
num_occ_orb	117
energy_at_0k	-1354.174283
input_smiles	Cc1ccc(cc1)C1=NN=C[C@@H]1C[NH+]1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
num_orbitals	559
num_virt_orb	442
final_std_inchi	InChI=1S/C29H32N3O/c1-22-12-14-23(15-13-22)28-24(20-30-31-28)21-32-18-16-27(17-19-32)29(33,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,20,24,27,32-33H,16-19,21H2,1H3/t24-/m1/s1
energy_thermochem	-1354.147101
entropy_thermochem	3.018045D-04
num_imaginary_freq	0
enthalpy_thermochem	-1354.146157
final_std_inchi_key	InChIKey=FXTPHTZNFNQJOW-XMMPIXPASA-N
final_isomeric_smiles	C[C]1[CH][CH][C]([CH][CH]1)C2=NN=C[C@@H]2C[NH]3CC[C@H](CC3)C(O)([C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5
final_canonical_smiles	C[C]1[CH][CH][C]([CH][CH]1)C1=NN=C[C@@H]1C[NH]1CC[C@H](CC1)C([C]1[CH][CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH][CH]1)O
gibbs_energy_thermochem	-1354.23614
thermal_correction_to_energy	0.624819
thermal_correction_to_enthalpy	0.625763
thermal_correction_to_gibbs_energy	0.535781