CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37151 (12016)

Formula C₆H₄Br₂

MW 235.91

InChIKey JSRLURSZEMLAFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.2116

PSA 0

MR 41.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.71268

PM7_Total_Energy_ev -1235.43905

PM7_Electronic_Energy_ev -5065.29721

PM7_Dipole_Debye 1.69354

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 168.7

PM7_COSMO_Volue_cubic_ang 167.01

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.948257224795941

OPENEYE_Name 1,3-dibromobenzene

SMILES c1cc(cc(c1)Br)Br

Canonical_SMILES Brc1cccc(c1)Br

InChI 1/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H

InChI_3D 1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:12nCCCCCCBrBrHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI37151

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37151.sdf

Formula	C₆H₄Br₂
MW	235.91
InChIKey	JSRLURSZEMLAFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.2116
PSA	0
MR	41.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.71268
PM7_Total_Energy_ev	-1235.43905
PM7_Electronic_Energy_ev	-5065.29721
PM7_Dipole_Debye	1.69354
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	168.7
PM7_COSMO_Volue_cubic_ang	167.01
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.948257224795941
OPENEYE_Name	1,3-dibromobenzene
SMILES	c1cc(cc(c1)Br)Br
Canonical_SMILES	Brc1cccc(c1)Br
InChI	1/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
InChI_3D	1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:12nCCCCCCBrBrHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI37151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37151.sdf