CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20552 (7241)

Formula C₄H₃BrN₂O₂

MW 190.98

InChIKey LQLQRFGHAALLLE-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

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 -0.28

logP -0.1743

PSA 65.72

MR 35.3834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.1768

PM7_Total_Energy_ev -1717.58687

PM7_Electronic_Energy_ev -7022.16526

PM7_Dipole_Debye 4.21797

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 153.54

PM7_COSMO_Volue_cubic_ang 147.73

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 3.29540864670248

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

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

Canonical_SMILES Brc1c[nH]c(=O)[nH]c1=O

InChI 1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNOOBrHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;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;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI20552

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20552.sdf

Formula	C₄H₃BrN₂O₂
MW	190.98
InChIKey	LQLQRFGHAALLLE-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
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	-0.28
logP	-0.1743
PSA	65.72
MR	35.3834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.1768
PM7_Total_Energy_ev	-1717.58687
PM7_Electronic_Energy_ev	-7022.16526
PM7_Dipole_Debye	4.21797
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	153.54
PM7_COSMO_Volue_cubic_ang	147.73
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	3.29540864670248
OPENEYE_Name	5-bromo-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)Br
Canonical_SMILES	Brc1c[nH]c(=O)[nH]c1=O
InChI	1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8/F:m/rA:12nCCCCNNOOBrHHH/rB:d1;s2;;s1s4;s3s4;d3;d4;s2;s1;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;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI20552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20552.sdf