retrievium

CC(C)c1ccc(cc1)N2C(=O)[C@@]3([C@@H]4C(=c5ccccc5=[NH+]4)[C@H](CN3C2=O)c6ccccc6OC)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)c1ccc(cc1)N2C(=O)[C@@]3([C@@H]4C(=c5ccccc5=[NH+]4)[C@H](CN3C2=O)c6ccccc6OC)C
Molar mass	480.22872
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	7.72715
Number of basis functions	600
Zero Point Vibrational Energy	0.587152
InChI	InChI=1/C30H31N3O3/c1-18(2)19-13-15-20(16-14-19)33-28(34)30(3)27-26(22-10-5-7-11-24(22)31-27)23(17-32(30)29(33)35)21-9-6-8-12-25(21)36-4/h5-16,18,23-24,27,31H,17H2,1-4H3/t23-,24+,27+,30+/m1/s1
Number of occupied orbitals	127
Energy at 0K	-1540.720529
Input SMILES	COc1ccccc1[C@H]1CN2C(=O)N(C(=O)[C@@]2([C@@H]2C1=c1ccccc1=[NH+]2)C)c1ccc(cc1)C(C)C
Number of orbitals	600
Number of virtual orbitals	473
Standard InChI	InChI=1S/C30H31N3O3/c1-18(2)19-13-15-20(16-14-19)33-28(34)30(3)27-26(22-10-5-7-11-24(22)31-27)23(17-32(30)29(33)35)21-9-6-8-12-25(21)36-4/h5-16,18,23-24,27,31H,17H2,1-4H3/t23-,24+,27+,30+/m1/s1
Total Energy	-1540.690996
Entropy	3.156767D-04
Number of imaginary frequencies	0
Enthalpy	-1540.690052
Standard InChI Key	InChIKey=GCTDHYIXWGJXGA-QGVXFSDMSA-N
Final Isomeric SMILES	COc1ccccc1[C@H]2CN3C(=O)N(C(=O)[C@]3(C)[C@H]4N[C@H]5C=CC=CC5=C24)c6ccc(cc6)C(C)C
SMILES	COc1ccccc1[C@H]1CN2C(=O)N(C(=O)[C@@]2([C@@H]2C1=C1C=CC=C[C@@H]1N2)C)c1ccc(cc1)C(C)C
Gibbs energy	-1540.784171
Thermal correction to Energy	0.616684
Thermal correction to Enthalpy	0.617629
Thermal correction to Gibbs energy	0.523509