retrievium

Cc1ccccc1NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC(C)(C)C)CC(C)C)O3

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	Cc1ccccc1NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC(C)(C)C)CC(C)C)O3
Molar mass	439.24711
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.02407
Number of basis functions	546
Zero Point Vibrational Energy	0.594135
InChI	InChI=1/C25H33N3O4/c1-14(2)13-28-20(22(30)27-24(4,5)6)25-12-11-17(32-25)18(19(25)23(28)31)21(29)26-16-10-8-7-9-15(16)3/h7-12,14,17-20H,13H2,1-6H3,(H,26,29)(H,27,30)/t17-,18-,19+,20-,25+/m1/s1/f/h26-27H
Number of occupied orbitals	118
Energy at 0K	-1428.154417
Input SMILES	CC(CN1C(=O)[C@H]2[C@]3([C@H]1C(=O)NC(C)(C)C)C=C[C@H]([C@H]2C(=O)Nc1ccccc1C)O3)C
Number of orbitals	546
Number of virtual orbitals	428
Standard InChI	InChI=1S/C25H33N3O4/c1-14(2)13-28-20(22(30)27-24(4,5)6)25-12-11-17(32-25)18(19(25)23(28)31)21(29)26-16-10-8-7-9-15(16)3/h7-12,14,17-20H,13H2,1-6H3,(H,26,29)(H,27,30)/t17-,18-,19+,20-,25+/m1/s1
Total Energy	-1428.125039
Entropy	3.145799D-04
Number of imaginary frequencies	0
Enthalpy	-1428.124095
Standard InChI Key	InChIKey=SMHKVONVNIZTLM-GEZZUNRVSA-N
Final Isomeric SMILES	C[C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(CC(C)C)[C@@H]4C(=O)NC(C)(C)C
SMILES	CC(CN1C(=O)[C@H]2[C@]3([C@H]1C(=O)NC(C)(C)C)C=C[C@H]([C@H]2C(=O)N[C]1[CH][CH][CH][CH][C]1C)O3)C
Gibbs energy	-1428.217887
Thermal correction to Energy	0.623513
Thermal correction to Enthalpy	0.624457
Thermal correction to Gibbs energy	0.530664