CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16582 (5744)

Formula C₃H₄N₂O₄

MW 132.08

InChIKey UWBHMRBRLOJJAA-OXNJHLCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP -0.6429

PSA 109.49

MR 24.6049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.87508

PM7_Total_Energy_ev -1976.42109

PM7_Electronic_Energy_ev -7761.36066

PM7_Dipole_Debye 3.8104

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.952

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 146.03

PM7_COSMO_Volue_cubic_ang 133.06

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 10.952

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -6.051

PM7_Electronigativity_ev 6.051

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 3.7354214446031424

OPENEYE_Name 2-oxo-2-ureido-acetic acid

SMILES C(=O)(C(=O)O)NC(=O)N

Canonical_SMILES NC(=O)NC(=O)C(=O)O

InChI 1/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/f/h5,7H,4H2

InChI_3D 1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8/E:(7,8)/F:1,2,3,4,5,6,9,7,8/rA:13nCCCNNOOOOHHHH/rB:s1;;s3;s1s3;d1;d2;d3;s2;s4;s4;s5;s9;/rC:;-.5,-.866,0;0,1.7321,0;-.5,2.5981,0;-.5,.866,0;1,0,0;-1.5,-.866,0;1,1.7321,0;0,-1.7321,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;-.25,-2.1651,0;

Duplicates ChEBI16582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16582.sdf

Formula	C₃H₄N₂O₄
MW	132.08
InChIKey	UWBHMRBRLOJJAA-OXNJHLCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	-0.6429
PSA	109.49
MR	24.6049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.87508
PM7_Total_Energy_ev	-1976.42109
PM7_Electronic_Energy_ev	-7761.36066
PM7_Dipole_Debye	3.8104
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.952
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	146.03
PM7_COSMO_Volue_cubic_ang	133.06
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	10.952
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-6.051
PM7_Electronigativity_ev	6.051
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	3.7354214446031424
OPENEYE_Name	2-oxo-2-ureido-acetic acid
SMILES	C(=O)(C(=O)O)NC(=O)N
Canonical_SMILES	NC(=O)NC(=O)C(=O)O
InChI	1/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/f/h5,7H,4H2
InChI_3D	1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8/E:(7,8)/F:1,2,3,4,5,6,9,7,8/rA:13nCCCNNOOOOHHHH/rB:s1;;s3;s1s3;d1;d2;d3;s2;s4;s4;s5;s9;/rC:;-.5,-.866,0;0,1.7321,0;-.5,2.5981,0;-.5,.866,0;1,0,0;-1.5,-.866,0;1,1.7321,0;0,-1.7321,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;-.25,-2.1651,0;
Duplicates	ChEBI16582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16582.sdf