CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29115 (8590)

Formula C₄H₄N₂O₃

MW 128.09

InChIKey OFJNVANOCZHTMW-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -1.2312

PSA 85.95

MR 29.7064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.35629

PM7_Total_Energy_ev -1803.9642

PM7_Electronic_Energy_ev -7373.45271

PM7_Dipole_Debye 2.48234

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 139.15

PM7_COSMO_Volue_cubic_ang 129.36

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 3.0291167993177943

OPENEYE_Name 5-hydroxy-1~{H}-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)[nH]1)O

Canonical_SMILES Oc1c[nH]c(=O)[nH]c1=O

InChI 1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)/f/h5-6H

InChI_3D 1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8/F:m/rA:13nCCCCNNOOOHHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;s5;s6;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;

Duplicates ChEBI29115

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29115.sdf

Formula	C₄H₄N₂O₃
MW	128.09
InChIKey	OFJNVANOCZHTMW-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-1.2312
PSA	85.95
MR	29.7064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.35629
PM7_Total_Energy_ev	-1803.9642
PM7_Electronic_Energy_ev	-7373.45271
PM7_Dipole_Debye	2.48234
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	139.15
PM7_COSMO_Volue_cubic_ang	129.36
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	3.0291167993177943
OPENEYE_Name	5-hydroxy-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)O
Canonical_SMILES	Oc1c[nH]c(=O)[nH]c1=O
InChI	1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)/f/h5-6H
InChI_3D	1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8/F:m/rA:13nCCCCNNOOOHHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;s5;s6;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;
Duplicates	ChEBI29115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29115.sdf