retrievium

Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C
mol_mass	504.2584
pressure	1
basis_set	6-31G(d)
homo_lumo	12.03523
basis_count	612
energy_zpve	0.64822
final_inchi	InChI=1/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1/f/h26-27H
num_occ_orb	135
energy_at_0k	-1708.809853
input_smiles	COCCN([C@@H](c1cccc(c1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1noc(c1)C
num_orbitals	612
num_virt_orb	477
final_std_inchi	InChI=1S/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1
energy_thermochem	-1708.772867
entropy_thermochem	3.785142D-04
num_imaginary_freq	0
enthalpy_thermochem	-1708.771923
final_std_inchi_key	InChIKey=JIZGTJZHSNEZTK-QFIPXVFZSA-N
final_isomeric_smiles	COCCN([C@@H]([C]1[CH][CH][CH][C](OC)[C]1OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)N[C]2[N]OC(=C2)C
final_canonical_smiles	COCCN([C@@H]([C]1[CH][CH][CH][C]([C]1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)N[C]1[N]OC(=[CH]1)C
gibbs_energy_thermochem	-1708.884777
thermal_correction_to_energy	0.685205
thermal_correction_to_enthalpy	0.686149
thermal_correction_to_gibbs_energy	0.573295