CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16294 (5532)

Formula C₄H₄N₂O₃

MW 128.09

InChIKey HNYOPLTXPVRDBG-JYEHRPOANA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.5999

PSA 75.27

MR 33.6504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.39889

PM7_Total_Energy_ev -1804.72453

PM7_Electronic_Energy_ev -7368.79994

PM7_Dipole_Debye 0.42625

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.305

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 139.49

PM7_COSMO_Volue_cubic_ang 129.59

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 11.305

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -6.084

PM7_Electronigativity_ev 6.084

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 3.544824363148822

OPENEYE_Name hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)CC(=O)NC(=O)N1

Canonical_SMILES O=C1CC(=O)NC(=O)N1

InChI 1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H

InChI_3D 1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8,9/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:13nCCCCNNOOOHHHH/rB:;;s1s2;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s6;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1701,-.4702,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI16294

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16294.sdf

Formula	C₄H₄N₂O₃
MW	128.09
InChIKey	HNYOPLTXPVRDBG-JYEHRPOANA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.5999
PSA	75.27
MR	33.6504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.39889
PM7_Total_Energy_ev	-1804.72453
PM7_Electronic_Energy_ev	-7368.79994
PM7_Dipole_Debye	0.42625
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.305
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	139.49
PM7_COSMO_Volue_cubic_ang	129.59
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	11.305
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-6.084
PM7_Electronigativity_ev	6.084
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	3.544824363148822
OPENEYE_Name	hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)CC(=O)NC(=O)N1
Canonical_SMILES	O=C1CC(=O)NC(=O)N1
InChI	1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H
InChI_3D	1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8,9/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:13nCCCCNNOOOHHHH/rB:;;s1s2;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s6;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1701,-.4702,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI16294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16294.sdf