CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197448 (2540319)

Formula C₅H₄N₂O₂

MW 124.1

InChIKey YPOXGDJGKBXRFP-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.06

logP 0.1748

PSA 63.08

MR 28.9913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.96892

PM7_Total_Energy_ev -1630.51537

PM7_Electronic_Energy_ev -6683.3765

PM7_Dipole_Debye 0.87982

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 144.13

PM7_COSMO_Volue_cubic_ang 135.12

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 9.265

PM7_Global_Hardness_ev 4.6325

PM7_Global_Softness_ev 0.21586616297895306

PM7_Chemical_Potential_ev -6.2165

PM7_Electronigativity_ev 6.2165

PM7_Back_Donation_Energy_ev -1.158125

PM7_Electrophilicity_ev 4.17106014570966

OPENEYE_Name pyrimidine-4-carboxylic acid

SMILES c1cncnc1C(=O)O

Canonical_SMILES OC(=O)c1ccncn1

InChI 1/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)/f/h8H

InChI_3D 1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(8,9)/F:1,2,3,4,5,6,7,9,8/rA:13nCCCCCNNOOHHHH/rB:d1;;s1;s4;s2d3;s3d4;d5;s5;s1;s2;s3;s9;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;1.7334,-2.4976,0;

Duplicates CHEMBL5197448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197448.sdf

Formula	C₅H₄N₂O₂
MW	124.1
InChIKey	YPOXGDJGKBXRFP-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.06
logP	0.1748
PSA	63.08
MR	28.9913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.96892
PM7_Total_Energy_ev	-1630.51537
PM7_Electronic_Energy_ev	-6683.3765
PM7_Dipole_Debye	0.87982
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	144.13
PM7_COSMO_Volue_cubic_ang	135.12
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	9.265
PM7_Global_Hardness_ev	4.6325
PM7_Global_Softness_ev	0.21586616297895306
PM7_Chemical_Potential_ev	-6.2165
PM7_Electronigativity_ev	6.2165
PM7_Back_Donation_Energy_ev	-1.158125
PM7_Electrophilicity_ev	4.17106014570966
OPENEYE_Name	pyrimidine-4-carboxylic acid
SMILES	c1cncnc1C(=O)O
Canonical_SMILES	OC(=O)c1ccncn1
InChI	1/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)/f/h8H
InChI_3D	1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(8,9)/F:1,2,3,4,5,6,7,9,8/rA:13nCCCCCNNOOHHHH/rB:d1;;s1;s4;s2d3;s3d4;d5;s5;s1;s2;s3;s9;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5197448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197448.sdf