CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6886 (3111)

Formula C₄H₄N₂O₃

MW 128.09

InChIKey MJJCZWPYKMGQHU-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -1.0387

PSA 66.48

MR 33.7447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.94052

PM7_Total_Energy_ev -1803.49155

PM7_Electronic_Energy_ev -7422.47343

PM7_Dipole_Debye 2.14817

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.889

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 142.38

PM7_COSMO_Volue_cubic_ang 133.61

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 10.889

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -6.142

PM7_Electronigativity_ev 6.142

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 3.9734741942279332

OPENEYE_Name 1-methylimidazolidine-2,4,5-trione

SMILES C1(=O)C(=O)N(C(=O)N1)C

Canonical_SMILES O=C1NC(=O)N(C1=O)C

InChI 1/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)/f/h5H

InChI_3D 1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8,9/F:m/rA:13nCCCCNNOOOHHHH/rB:s1;;;s1s3;s2s3s4;d1;d2;d3;s4;s4;s4;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.2646,1.2597,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;

Duplicates ChEBI6886

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6886.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6886.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6886.sdf

Formula	C₄H₄N₂O₃
MW	128.09
InChIKey	MJJCZWPYKMGQHU-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-1.0387
PSA	66.48
MR	33.7447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.94052
PM7_Total_Energy_ev	-1803.49155
PM7_Electronic_Energy_ev	-7422.47343
PM7_Dipole_Debye	2.14817
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.889
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	142.38
PM7_COSMO_Volue_cubic_ang	133.61
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	10.889
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-6.142
PM7_Electronigativity_ev	6.142
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	3.9734741942279332
OPENEYE_Name	1-methylimidazolidine-2,4,5-trione
SMILES	C1(=O)C(=O)N(C(=O)N1)C
Canonical_SMILES	O=C1NC(=O)N(C1=O)C
InChI	1/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)/f/h5H
InChI_3D	1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8,9/F:m/rA:13nCCCCNNOOOHHHH/rB:s1;;;s1s3;s2s3s4;d1;d2;d3;s4;s4;s4;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.2646,1.2597,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;
Duplicates	ChEBI6886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6886.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6886.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6886.sdf