CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16821_p0 (5927)

Formula C₅H₇NO₃

MW 129.12

InChIKey HFXAFXVXPMUQCQ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.32

logP -0.6692

PSA 66.4

MR 32.7235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.17849

PM7_Total_Energy_ev -1780.90148

PM7_Electronic_Energy_ev -7778.9484

PM7_Dipole_Debye 2.30375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 148.84

PM7_COSMO_Volue_cubic_ang 144.79

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 10.388

PM7_Global_Hardness_ev 5.194

PM7_Global_Softness_ev 0.19252984212552945

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.2985

PM7_Electrophilicity_ev 2.4911021370812474

OPENEYE_Name (2~{S})-4-oxopyrrolidine-2-carboxylic acid

SMILES C1(=O)CC(NC1)C(=O)O

Canonical_SMILES O=C1CN[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/h8H

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

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:3,4,1,5,2,6,7,9,8/rA:16cCCCCCNOOOHHHHHHH/rB:;s1;s1;s2s3;s4s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s9;/rC:;1.8142,1.8173,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;2.8142,1.8162,0;1.3151,2.6838,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;1.5656,3.1166,0;

Duplicates ChEBI16821_p0;ChEBI37011_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16821_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16821_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16821_p0.sdf

Formula	C₅H₇NO₃
MW	129.12
InChIKey	HFXAFXVXPMUQCQ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.32
logP	-0.6692
PSA	66.4
MR	32.7235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.17849
PM7_Total_Energy_ev	-1780.90148
PM7_Electronic_Energy_ev	-7778.9484
PM7_Dipole_Debye	2.30375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	148.84
PM7_COSMO_Volue_cubic_ang	144.79
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	10.388
PM7_Global_Hardness_ev	5.194
PM7_Global_Softness_ev	0.19252984212552945
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.2985
PM7_Electrophilicity_ev	2.4911021370812474
OPENEYE_Name	(2~{S})-4-oxopyrrolidine-2-carboxylic acid
SMILES	C1(=O)CC(NC1)C(=O)O
Canonical_SMILES	O=C1CN[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/h8H
InChI_3D	1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:3,4,1,5,2,6,7,9,8/rA:16cCCCCCNOOOHHHHHHH/rB:;s1;s1;s2s3;s4s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s9;/rC:;1.8142,1.8173,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;2.8142,1.8162,0;1.3151,2.6838,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;1.5656,3.1166,0;
Duplicates	ChEBI16821_p0;ChEBI37011_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16821_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16821_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16821_p0.sdf