CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29045 (8564)

Formula C₄H₅NO₃

MW 115.09

InChIKey FSQQTNAZHBEJLS-PTAWIYCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.1872

PSA 80.39

MR 25.5472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.09836

PM7_Total_Energy_ev -1630.94057

PM7_Electronic_Energy_ev -6250.68006

PM7_Dipole_Debye 4.22141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.539

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 139.72

PM7_COSMO_Volue_cubic_ang 129.32

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 10.539

PM7_Energy_Gap_ev 9.678

PM7_Global_Hardness_ev 4.839

PM7_Global_Softness_ev 0.20665426741062204

PM7_Chemical_Potential_ev -5.7

PM7_Electronigativity_ev 5.7

PM7_Back_Donation_Energy_ev -1.20975

PM7_Electrophilicity_ev 3.357098574085555

OPENEYE_Name (~{Z})-4-amino-4-oxo-but-2-enoic acid

SMILES C(=CC(=O)O)C(=O)N

Canonical_SMILES NC(=O)/C=CC(=O)O

InChI 1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/f/h7H,5H2

InChI_3D 1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(7,8)/F:1,2,3,4,5,6,8,7/rA:13nCCCCNOOOHHHHH/rB:w1;s1;s2;s3;d3;d4;s4;s1;s2;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;-.25,-3.0311,0;

Duplicates ChEBI29045

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29045.sdf

Formula	C₄H₅NO₃
MW	115.09
InChIKey	FSQQTNAZHBEJLS-PTAWIYCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.1872
PSA	80.39
MR	25.5472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.09836
PM7_Total_Energy_ev	-1630.94057
PM7_Electronic_Energy_ev	-6250.68006
PM7_Dipole_Debye	4.22141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.539
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	139.72
PM7_COSMO_Volue_cubic_ang	129.32
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	10.539
PM7_Energy_Gap_ev	9.678
PM7_Global_Hardness_ev	4.839
PM7_Global_Softness_ev	0.20665426741062204
PM7_Chemical_Potential_ev	-5.7
PM7_Electronigativity_ev	5.7
PM7_Back_Donation_Energy_ev	-1.20975
PM7_Electrophilicity_ev	3.357098574085555
OPENEYE_Name	(~{Z})-4-amino-4-oxo-but-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)N
Canonical_SMILES	NC(=O)/C=CC(=O)O
InChI	1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/f/h7H,5H2
InChI_3D	1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(7,8)/F:1,2,3,4,5,6,8,7/rA:13nCCCCNOOOHHHHH/rB:w1;s1;s2;s3;d3;d4;s4;s1;s2;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;-.25,-3.0311,0;
Duplicates	ChEBI29045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29045.sdf