CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34387 (10917)

Formula C₆H₃BrO₂

MW 186.99

InChIKey LTHKZYVCVXHKLZ-UHFFFAOYNA-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 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 0.9732

PSA 34.14

MR 36.164

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.16379

PM7_Total_Energy_ev -1588.80752

PM7_Electronic_Energy_ev -6344.1919

PM7_Dipole_Debye 3.77222

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.224

PM7_LUMO_Energy_ev -2.257

PM7_COSMO_Area_square_ang 158.45

PM7_COSMO_Volue_cubic_ang 154.41

PM7_Electron_Affinity_ev 2.257

PM7_Ionization_Energy_ev 10.224

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -6.2405

PM7_Electronigativity_ev 6.2405

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 4.888143623697753

OPENEYE_Name 4-bromo-1,2-benzoquinone

SMILES C1=CC(=O)C(=O)C=C1Br

Canonical_SMILES BrC1=CC(=O)C(=O)C=C1

InChI 1/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H

InChI_3D 1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8/rA:12nCCCCCCOOBrHHH/rB:d1;;s1d3;s2;s3s5;d5;d6;s4;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI34387

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34387.sdf

Formula	C₆H₃BrO₂
MW	186.99
InChIKey	LTHKZYVCVXHKLZ-UHFFFAOYNA-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	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	0.9732
PSA	34.14
MR	36.164
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.16379
PM7_Total_Energy_ev	-1588.80752
PM7_Electronic_Energy_ev	-6344.1919
PM7_Dipole_Debye	3.77222
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.224
PM7_LUMO_Energy_ev	-2.257
PM7_COSMO_Area_square_ang	158.45
PM7_COSMO_Volue_cubic_ang	154.41
PM7_Electron_Affinity_ev	2.257
PM7_Ionization_Energy_ev	10.224
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-6.2405
PM7_Electronigativity_ev	6.2405
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	4.888143623697753
OPENEYE_Name	4-bromo-1,2-benzoquinone
SMILES	C1=CC(=O)C(=O)C=C1Br
Canonical_SMILES	BrC1=CC(=O)C(=O)C=C1
InChI	1/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChI_3D	1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8/rA:12nCCCCCCOOBrHHH/rB:d1;;s1d3;s2;s3s5;d5;d6;s4;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI34387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34387.sdf