CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34238 (10791)

Formula C₆H₄Br₂O

MW 251.91

InChIKey FAXWFCTVSHEODL-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 -10.91761

PM7_Total_Energy_ev -1530.74219

PM7_Electronic_Energy_ev -6466.24851

PM7_Dipole_Debye 2.67484

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 177.2

PM7_COSMO_Volue_cubic_ang 177.16

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.95816190144119

OPENEYE_Name 2,4-dibromophenol

SMILES c1cc(cc(c1O)Br)Br

Canonical_SMILES Brc1ccc(c(c1)Br)O

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

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

AuxInfo 1/0/N:2,1,3,5,6,4,8,9,7/rA:13nCCCCCCOBrBrHHHH/rB:d1;;s1;s2d3;s3d4;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;-2.1673,1.7489,0;

Duplicates ChEBI34238

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34238.sdf

Formula	C₆H₄Br₂O
MW	251.91
InChIKey	FAXWFCTVSHEODL-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	-10.91761
PM7_Total_Energy_ev	-1530.74219
PM7_Electronic_Energy_ev	-6466.24851
PM7_Dipole_Debye	2.67484
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	177.2
PM7_COSMO_Volue_cubic_ang	177.16
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.95816190144119
OPENEYE_Name	2,4-dibromophenol
SMILES	c1cc(cc(c1O)Br)Br
Canonical_SMILES	Brc1ccc(c(c1)Br)O
InChI	1/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI_3D	1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
AuxInfo	1/0/N:2,1,3,5,6,4,8,9,7/rA:13nCCCCCCOBrBrHHHH/rB:d1;;s1;s2d3;s3d4;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;-2.1673,1.7489,0;
Duplicates	ChEBI34238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34238.sdf