CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03419 (3698)

Formula C₄H₄N₂O₂

MW 112.09

InChIKey ISAKRJDGNUQOIC-JYEHRPOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.9368

PSA 65.72

MR 27.6834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.04383

PM7_Total_Energy_ev -1508.82084

PM7_Electronic_Energy_ev -5931.76191

PM7_Dipole_Debye 4.41167

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.217

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 130.33

PM7_COSMO_Volue_cubic_ang 118.9

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 10.217

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -5.4485

PM7_Electronigativity_ev 5.4485

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 3.1127348484848483

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

SMILES c1c[nH]c(=O)[nH]c1=O

Canonical_SMILES O=c1cc[nH]c(=O)[nH]1

InChI 1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H

InChI_3D 1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:12nCCCCNNOOHHHH/rB:d1;s1;;s2s4;s3s4;d3;d4;s1;s2;s5;s6;/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;-.4327,-.2506,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB03419;DB09327_m2;DB16345

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03419.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03419.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03419.sdf

Formula	C₄H₄N₂O₂
MW	112.09
InChIKey	ISAKRJDGNUQOIC-JYEHRPOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.9368
PSA	65.72
MR	27.6834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.04383
PM7_Total_Energy_ev	-1508.82084
PM7_Electronic_Energy_ev	-5931.76191
PM7_Dipole_Debye	4.41167
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.217
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	130.33
PM7_COSMO_Volue_cubic_ang	118.9
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	10.217
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-5.4485
PM7_Electronigativity_ev	5.4485
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	3.1127348484848483
OPENEYE_Name	1~{H}-pyrimidine-2,4-dione
SMILES	c1c[nH]c(=O)[nH]c1=O
Canonical_SMILES	O=c1cc[nH]c(=O)[nH]1
InChI	1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H
InChI_3D	1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:12nCCCCNNOOHHHH/rB:d1;s1;;s2s4;s3s4;d3;d4;s1;s2;s5;s6;/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;-.4327,-.2506,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB03419;DB09327_m2;DB16345
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03419.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03419.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03419.sdf