CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189258 (103508)

Formula C₅H₅ClN₂O₂

MW 160.56

InChIKey SGLXGFAZAARYJY-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP -0.273

PSA 54.86

MR 37.5947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.07722

PM7_Total_Energy_ev -1911.91934

PM7_Electronic_Energy_ev -8579.40457

PM7_Dipole_Debye 2.17545

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.327

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 165.83

PM7_COSMO_Volue_cubic_ang 162.34

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 10.327

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 3.3617255501222494

OPENEYE_Name 6-chloro-3-methyl-1~{H}-pyrimidine-2,4-dione

SMILES c1c([nH]c(=O)n(c1=O)C)Cl

Canonical_SMILES Clc1cc(=O)n(c(=O)[nH]1)C

InChI 1/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)/f/h7H

InChI_3D 1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)

AuxInfo 1/1/N:5,1,2,3,4,10,6,7,8,9/F:m/rA:15nCCCCCNNOOClHHHHH/rB:d1;s1;;;s2s4;s3s4s5;d3;d4;s2;s1;s5;s5;s5;s6;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8675,1.5026,0;-.4327,-.2506,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;

Duplicates ChEBI189258

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189258.sdf

Formula	C₅H₅ClN₂O₂
MW	160.56
InChIKey	SGLXGFAZAARYJY-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	-0.273
PSA	54.86
MR	37.5947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.07722
PM7_Total_Energy_ev	-1911.91934
PM7_Electronic_Energy_ev	-8579.40457
PM7_Dipole_Debye	2.17545
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.327
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	165.83
PM7_COSMO_Volue_cubic_ang	162.34
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	10.327
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	3.3617255501222494
OPENEYE_Name	6-chloro-3-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1c([nH]c(=O)n(c1=O)C)Cl
Canonical_SMILES	Clc1cc(=O)n(c(=O)[nH]1)C
InChI	1/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)/f/h7H
InChI_3D	1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)
AuxInfo	1/1/N:5,1,2,3,4,10,6,7,8,9/F:m/rA:15nCCCCCNNOOClHHHHH/rB:d1;s1;;;s2s4;s3s4s5;d3;d4;s2;s1;s5;s5;s5;s6;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8675,1.5026,0;-.4327,-.2506,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;
Duplicates	ChEBI189258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189258.sdf