CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28159_p0 (8064)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey DCXYFEDJOCDNAF-BTWXMGOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.89

logP -0.3257

PSA 106.41

MR 28.7286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.56099

PM7_Total_Energy_ev -1858.45328

PM7_Electronic_Energy_ev -8147.91216

PM7_Dipole_Debye 4.78755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 157.24

PM7_COSMO_Volue_cubic_ang 152.35

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 10.884

PM7_Global_Hardness_ev 5.442

PM7_Global_Softness_ev 0.18375597206909225

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.3605

PM7_Electrophilicity_ev 2.279526001470048

OPENEYE_Name (2~{R})-2,4-diamino-4-oxo-butanoic acid

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

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

InChI 1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2

InChI_3D 1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,9/E:(8,9)/F:3,4,1,2,6,5,7,9,8/rA:17cCCCCNNOOOHHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-2,-2.5981,0;-1.25,-3.0311,0;-2.299,.0179,0;

Duplicates ChEBI28159_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28159_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28159_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28159_p0.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	DCXYFEDJOCDNAF-BTWXMGOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.89
logP	-0.3257
PSA	106.41
MR	28.7286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.56099
PM7_Total_Energy_ev	-1858.45328
PM7_Electronic_Energy_ev	-8147.91216
PM7_Dipole_Debye	4.78755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	157.24
PM7_COSMO_Volue_cubic_ang	152.35
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	10.884
PM7_Global_Hardness_ev	5.442
PM7_Global_Softness_ev	0.18375597206909225
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.3605
PM7_Electrophilicity_ev	2.279526001470048
OPENEYE_Name	(2~{R})-2,4-diamino-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)O)N)N
Canonical_SMILES	NC(=O)C[C@H](C(=O)O)N
InChI	1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2
InChI_3D	1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,9/E:(8,9)/F:3,4,1,2,6,5,7,9,8/rA:17cCCCCNNOOOHHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-2,-2.5981,0;-1.25,-3.0311,0;-2.299,.0179,0;
Duplicates	ChEBI28159_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28159_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28159_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28159_p0.sdf