retrievium

C[C@H](c1ccccc1)N2[C@@H](N=C([C@@H](C2=O)[C@@H]3[C@@H]4C(=c5cc(ccc5=[NH+]4)OC)CCN3)O)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H](c1ccccc1)N2[C@@H](N=C([C@@H](C2=O)[C@@H]3[C@@H]4C(=c5cc(ccc5=[NH+]4)OC)CCN3)O)O
Molar mass	435.20323
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	7.89858
Number of basis functions	534
Zero Point Vibrational Energy	0.528556
InChI	InChI=1/C24H27N4O4/c1-13(14-6-4-3-5-7-14)28-23(30)19(22(29)27-24(28)31)21-20-16(10-11-25-21)17-12-15(32-2)8-9-18(17)26-20/h3-9,12-13,19-21,24-26,31H,10-11H2,1-2H3,(H,27,29)/t13-,19+,20+,21-,24-/m1/s1/f/h29H
Number of occupied orbitals	115
Energy at 0K	-1441.080223
Input SMILES	COc1ccc2=[NH+][C@H]3C(=c2c1)CCN[C@@H]3[C@H]1C(=N[C@H](N(C1=O)[C@@H](c1ccccc1)C)O)O
Number of orbitals	534
Number of virtual orbitals	419
Standard InChI	InChI=1S/C24H27N4O4/c1-13(14-6-4-3-5-7-14)28-23(30)19(22(29)27-24(28)31)21-20-16(10-11-25-21)17-12-15(32-2)8-9-18(17)26-20/h3-9,12-13,19-21,24-26,31H,10-11H2,1-2H3,(H,27,29)/t13-,19+,20+,21-,24-/m1/s1
Total Energy	-1441.054154
Entropy	2.866141D-04
Number of imaginary frequencies	0
Enthalpy	-1441.053209
Standard InChI Key	InChIKey=CATDCYYBFIALEX-AJMKPQHWSA-N
Final Isomeric SMILES	COC1=CC2=C3CCN[C@@H]([C@H]3N[C]2C=C1)[C@H]4C(=N[C@@H](O)N([C@H](C)[C]5[CH][CH][CH][CH][CH]5)C4=O)O
SMILES	CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C1CCN[C@@H]([C@H]1[NH]2)[C@H]1C(=N[C@H](N(C1=O)[C@@H]([C]1[CH][CH][CH][CH][CH]1)C)O)O
Gibbs energy	-1441.138663
Thermal correction to Energy	0.554625
Thermal correction to Enthalpy	0.555569
Thermal correction to Gibbs energy	0.470115