CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6151_t1 (2717)

Formula C₅H₇NO₃

MW 129.12

InChIKey HFXAFXVXPMUQCQ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP -0.455

PSA 70.98

MR 33.6862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.6992

PM7_Total_Energy_ev -1779.71854

PM7_Electronic_Energy_ev -7805.34231

PM7_Dipole_Debye 10.82192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 148.3

PM7_COSMO_Volue_cubic_ang 144.05

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.8561868252919145

OPENEYE_Name (2~{S})-4-oxopyrrolidin-1-ium-2-carboxylate

SMILES C1C(=O)CC([NH2+]1)C(=O)[O-]

Canonical_SMILES O=C1C[NH2+][C@@H](C1)C(=O)O

InChI 1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,1,4,5,2,6,9,7,8/E:(8,9)/F:m/E:m/rA:16cCCCCCN+OO-OHHHHHHH/rB:;;s1s3;s2s3;s1s5;d2;s2;d4;s1;s1;s3;s3;s5;s6;s6;/rC:-1.308,.9518,0;1.1884,2.4664,0;;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;2.1884,2.4653,0;.6893,3.333,0;-1.5903,-.8082,0;-1.7649,.7487,0;-1.5586,1.3845,0;.4889,-.1047,0;-.0527,-.4972,0;.7682,.7476,0;-.8361,1.9134,0;-.1665,1.9145,0;

Duplicates ChEBI6151_t1;ChEBI16821_p7;ChEBI27391_s0_t1;ChEBI37005_t1;ChEBI37011_s0_p7;ChEBI58509_s0_t1;ChEBI58670_s0_p7;ChEBI62612_t1;ChEBI84813

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t1.sdf

Formula	C₅H₇NO₃
MW	129.12
InChIKey	HFXAFXVXPMUQCQ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	-0.455
PSA	70.98
MR	33.6862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.6992
PM7_Total_Energy_ev	-1779.71854
PM7_Electronic_Energy_ev	-7805.34231
PM7_Dipole_Debye	10.82192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	148.3
PM7_COSMO_Volue_cubic_ang	144.05
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.8561868252919145
OPENEYE_Name	(2~{S})-4-oxopyrrolidin-1-ium-2-carboxylate
SMILES	C1C(=O)CC([NH2+]1)C(=O)[O-]
Canonical_SMILES	O=C1C[NH2+][C@@H](C1)C(=O)O
InChI	1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,1,4,5,2,6,9,7,8/E:(8,9)/F:m/E:m/rA:16cCCCCCN+OO-OHHHHHHH/rB:;;s1s3;s2s3;s1s5;d2;s2;d4;s1;s1;s3;s3;s5;s6;s6;/rC:-1.308,.9518,0;1.1884,2.4664,0;;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;2.1884,2.4653,0;.6893,3.333,0;-1.5903,-.8082,0;-1.7649,.7487,0;-1.5586,1.3845,0;.4889,-.1047,0;-.0527,-.4972,0;.7682,.7476,0;-.8361,1.9134,0;-.1665,1.9145,0;
Duplicates	ChEBI6151_t1;ChEBI16821_p7;ChEBI27391_s0_t1;ChEBI37005_t1;ChEBI37011_s0_p7;ChEBI58509_s0_t1;ChEBI58670_s0_p7;ChEBI62612_t1;ChEBI84813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t1.sdf