CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13086_p0 (4854)

Formula C₄H₆NO₃

MW 116.1

InChIKey HOSWPDPVFBCLSY-STFHZRFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -0.3124

PSA 80.39

MR 26.0212

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.41893

PM7_Total_Energy_ev -1646.43856

PM7_Electronic_Energy_ev -6418.30855

PM7_Dipole_Debye 4.10537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.932

PM7_LUMO_Energy_ev 3.996

PM7_COSMO_Area_square_ang 141.92

PM7_COSMO_Volue_cubic_ang 134.58

PM7_Electron_Affinity_ev -3.996

PM7_Ionization_Energy_ev 4.932

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -0.468

PM7_Electronigativity_ev 0.468

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 0.02453225806451613

OPENEYE_Name (2~{S})-2-amino-4-oxo-butanoate

SMILES C(=O)CC(C(=O)[O-])N

Canonical_SMILES O=CC[C@@H](C(=O)O)N

InChI 1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/fC4H6NO3/q-1

InChI_3D 1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,7,6,8/E:(7,8)/F:m/E:m/rA:14cCCCCNO-OOHHHHHH/rB:;s1;s2s3;s4;s2;d1;d2;s1;s3;s3;s4;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.866,-.2321,0;1,0,0;-2.7321,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;

Duplicates ChEBI13086_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p0.sdf

Formula	C₄H₆NO₃
MW	116.1
InChIKey	HOSWPDPVFBCLSY-STFHZRFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-0.3124
PSA	80.39
MR	26.0212
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.41893
PM7_Total_Energy_ev	-1646.43856
PM7_Electronic_Energy_ev	-6418.30855
PM7_Dipole_Debye	4.10537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.932
PM7_LUMO_Energy_ev	3.996
PM7_COSMO_Area_square_ang	141.92
PM7_COSMO_Volue_cubic_ang	134.58
PM7_Electron_Affinity_ev	-3.996
PM7_Ionization_Energy_ev	4.932
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-0.468
PM7_Electronigativity_ev	0.468
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	0.02453225806451613
OPENEYE_Name	(2~{S})-2-amino-4-oxo-butanoate
SMILES	C(=O)CC(C(=O)[O-])N
Canonical_SMILES	O=CC[C@@H](C(=O)O)N
InChI	1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/fC4H6NO3/q-1
InChI_3D	1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,7,6,8/E:(7,8)/F:m/E:m/rA:14cCCCCNO-OOHHHHHH/rB:;s1;s2s3;s4;s2;d1;d2;s1;s3;s3;s4;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.866,-.2321,0;1,0,0;-2.7321,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;
Duplicates	ChEBI13086_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p0.sdf