CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29994_p0 (8827)

Formula C₄H₅NO₄

MW 131.09

InChIKey CKLJMWTZIZZHCS-KMHKREKANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.65

logP -0.4267

PSA 100.62

MR 27.593

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.28386

PM7_Total_Energy_ev -1927.04127

PM7_Electronic_Energy_ev -7651.52339

PM7_Dipole_Debye 6.21723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.186

PM7_LUMO_Energy_ev 10.093

PM7_COSMO_Area_square_ang 151.48

PM7_COSMO_Volue_cubic_ang 146.43

PM7_Electron_Affinity_ev -10.093

PM7_Ionization_Energy_ev 1.186

PM7_Energy_Gap_ev 11.279

PM7_Global_Hardness_ev 5.6395

PM7_Global_Softness_ev 0.17732068445784202

PM7_Chemical_Potential_ev 4.4535

PM7_Electronigativity_ev -4.4535

PM7_Back_Donation_Energy_ev -1.409875

PM7_Electrophilicity_ev 1.7584592827378314

OPENEYE_Name (2~{R})-2-aminobutanedioate

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

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

InChI 1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2

InChI_3D 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:14cCCCCNO-O-OOHHHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;s3;s3;s4;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-1.866,-.2321,0;1,0,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;

Duplicates ChEBI29994_p0;ChEBI31337_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29994_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29994_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29994_p0.sdf

Formula	C₄H₅NO₄
MW	131.09
InChIKey	CKLJMWTZIZZHCS-KMHKREKANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.65
logP	-0.4267
PSA	100.62
MR	27.593
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.28386
PM7_Total_Energy_ev	-1927.04127
PM7_Electronic_Energy_ev	-7651.52339
PM7_Dipole_Debye	6.21723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.186
PM7_LUMO_Energy_ev	10.093
PM7_COSMO_Area_square_ang	151.48
PM7_COSMO_Volue_cubic_ang	146.43
PM7_Electron_Affinity_ev	-10.093
PM7_Ionization_Energy_ev	1.186
PM7_Energy_Gap_ev	11.279
PM7_Global_Hardness_ev	5.6395
PM7_Global_Softness_ev	0.17732068445784202
PM7_Chemical_Potential_ev	4.4535
PM7_Electronigativity_ev	-4.4535
PM7_Back_Donation_Energy_ev	-1.409875
PM7_Electrophilicity_ev	1.7584592827378314
OPENEYE_Name	(2~{R})-2-aminobutanedioate
SMILES	C(=O)(CC(C(=O)[O-])N)[O-]
Canonical_SMILES	OC(=O)C[C@H](C(=O)O)N
InChI	1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2
InChI_3D	1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:14cCCCCNO-O-OOHHHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;s3;s3;s4;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-1.866,-.2321,0;1,0,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;
Duplicates	ChEBI29994_p0;ChEBI31337_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29994_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29994_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29994_p0.sdf