CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21248_p0 (7300)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey PMLJIHNCYNOQEQ-KOOMONESNA-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 -140.6098

PM7_Total_Energy_ev -1858.69684

PM7_Electronic_Energy_ev -8151.12879

PM7_Dipole_Debye 2.7738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 153.88

PM7_COSMO_Volue_cubic_ang 149.75

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 10.36

PM7_Global_Hardness_ev 5.18

PM7_Global_Softness_ev 0.19305019305019305

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.295

PM7_Electrophilicity_ev 2.464556853281853

OPENEYE_Name (3~{S})-3,4-diamino-4-oxo-butanoic acid

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

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

InChI 1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2

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

AuxInfo 1/1/N:3,4,2,1,6,5,8,9,7/E:(7,8)/F:3,4,2,1,6,5,9,8,7/rA:17cCCCCNNOOOHHHHHHHH/rB:;s2;s1s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s9;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;-1.25,-3.8971,0;

Duplicates ChEBI21248_p0;ChEBI49010_s0_p0;ChEBI49011_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p0.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	PMLJIHNCYNOQEQ-KOOMONESNA-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	-140.6098
PM7_Total_Energy_ev	-1858.69684
PM7_Electronic_Energy_ev	-8151.12879
PM7_Dipole_Debye	2.7738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	153.88
PM7_COSMO_Volue_cubic_ang	149.75
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	10.36
PM7_Global_Hardness_ev	5.18
PM7_Global_Softness_ev	0.19305019305019305
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.295
PM7_Electrophilicity_ev	2.464556853281853
OPENEYE_Name	(3~{S})-3,4-diamino-4-oxo-butanoic acid
SMILES	C(=O)(C(CC(=O)O)N)N
Canonical_SMILES	OC(=O)C[C@@H](C(=O)N)N
InChI	1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2
InChI_3D	1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,6,5,8,9,7/E:(7,8)/F:3,4,2,1,6,5,9,8,7/rA:17cCCCCNNOOOHHHHHHHH/rB:;s2;s1s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s9;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;-1.25,-3.8971,0;
Duplicates	ChEBI21248_p0;ChEBI49010_s0_p0;ChEBI49011_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21248_p0.sdf