CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19391 (7133)

Formula C₆H₄Br₂O

MW 251.91

InChIKey SSIZLKDLDKIHEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.9172

PSA 20.23

MR 43.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.60505

PM7_Total_Energy_ev -1530.64219

PM7_Electronic_Energy_ev -6531.52241

PM7_Dipole_Debye 2.22184

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 174.41

PM7_COSMO_Volue_cubic_ang 175.47

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 3.0220761566651397

OPENEYE_Name 2,6-dibromophenol

SMILES c1cc(c(c(c1)Br)O)Br

Canonical_SMILES Brc1cccc(c1O)Br

InChI 1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

InChI_3D 1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

AuxInfo 1/0/N:1,2,3,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:13nCCCCCCOBrBrHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s1;s2;s3;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI19391

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19391.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19391.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19391.sdf

Formula	C₆H₄Br₂O
MW	251.91
InChIKey	SSIZLKDLDKIHEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.9172
PSA	20.23
MR	43.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.60505
PM7_Total_Energy_ev	-1530.64219
PM7_Electronic_Energy_ev	-6531.52241
PM7_Dipole_Debye	2.22184
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	174.41
PM7_COSMO_Volue_cubic_ang	175.47
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	3.0220761566651397
OPENEYE_Name	2,6-dibromophenol
SMILES	c1cc(c(c(c1)Br)O)Br
Canonical_SMILES	Brc1cccc(c1O)Br
InChI	1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChI_3D	1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
AuxInfo	1/0/N:1,2,3,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:13nCCCCCCOBrBrHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s1;s2;s3;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI19391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19391.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19391.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19391.sdf