retrievium

CC(C)CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]4N1C(=O)c5c4cccc5

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]4N1C(=O)c5c4cccc5
Molar mass	487.27092
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	8.81451
Number of basis functions	610
Zero Point Vibrational Energy	0.647941
InChI	InChI=1/C29H36N4O3/c1-16(2)13-14-30-28(35)24(17(3)4)32-27(34)23-15-21-18-9-7-8-12-22(18)31-25(21)26-19-10-5-6-11-20(19)29(36)33(23)26/h5-12,16-17,22-26,31H,13-15H2,1-4H3,(H,30,35)(H,32,34)/t22-,23+,24+,25-,26+/m1/s1/f/h30,32H
Number of occupied orbitals	130
Energy at 0K	-1560.172982
Input SMILES	CC(CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2N1C(=O)c1c2cccc1)C
Number of orbitals	610
Number of virtual orbitals	480
Standard InChI	InChI=1S/C29H36N4O3/c1-16(2)13-14-30-28(35)24(17(3)4)32-27(34)23-15-21-18-9-7-8-12-22(18)31-25(21)26-19-10-5-6-11-20(19)29(36)33(23)26/h5-12,16-17,22-26,31H,13-15H2,1-4H3,(H,30,35)(H,32,34)/t22-,23+,24+,25-,26+/m1/s1
Total Energy	-1560.141113
Entropy	3.367131D-04
Number of imaginary frequencies	0
Enthalpy	-1560.140169
Standard InChI Key	InChIKey=RBQIRVAQNYDEET-CAKRBILKSA-N
Final Isomeric SMILES	CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CC2=C3C=CC=C[C@H]3N[C@H]2[C@H]4N1C(=O)c5ccccc45)C(C)C
SMILES	CC(CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC2=C3C=CC=C[C@H]3N[C@H]2[C@H]2N1C(=O)c1c2cccc1)C
Gibbs energy	-1560.24056
Thermal correction to Energy	0.67981
Thermal correction to Enthalpy	0.680755
Thermal correction to Gibbs energy	0.580364