CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21248_p7 (7301)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey PMLJIHNCYNOQEQ-HLIGSOASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP -1.7428

PSA 108.03

MR 29.9863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.79676

PM7_Total_Energy_ev -1856.98884

PM7_Electronic_Energy_ev -8263.09121

PM7_Dipole_Debye 11.48369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 151.47

PM7_COSMO_Volue_cubic_ang 148.41

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.7073479417611974

OPENEYE_Name (3~{S})-4-amino-3-azaniumyl-4-oxo-butanoate

SMILES C(=O)(C(CC(=O)[O-])[NH3+])N

Canonical_SMILES OC(=O)C[C@@H](C(=O)N)[NH3+]

InChI 1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h5H,6H2

InChI_3D 1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,2,1,6,5,8,9,7/E:(7,8)/F:m/E:m/rA:17cCCCCNN+OOO-HHHHHHHH/rB:;s2;s1s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s6;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;2.0981,-1.366,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI21248_p7;ChEBI49010_s0_p7;ChEBI49011_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p7.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	PMLJIHNCYNOQEQ-HLIGSOASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	-1.7428
PSA	108.03
MR	29.9863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.79676
PM7_Total_Energy_ev	-1856.98884
PM7_Electronic_Energy_ev	-8263.09121
PM7_Dipole_Debye	11.48369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	151.47
PM7_COSMO_Volue_cubic_ang	148.41
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.7073479417611974
OPENEYE_Name	(3~{S})-4-amino-3-azaniumyl-4-oxo-butanoate
SMILES	C(=O)(C(CC(=O)[O-])[NH3+])N
Canonical_SMILES	OC(=O)C[C@@H](C(=O)N)[NH3+]
InChI	1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h5H,6H2
InChI_3D	1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,6,5,8,9,7/E:(7,8)/F:m/E:m/rA:17cCCCCNN+OOO-HHHHHHHH/rB:;s2;s1s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s6;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;2.0981,-1.366,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI21248_p7;ChEBI49010_s0_p7;ChEBI49011_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p7.sdf