CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47248 (13769)

Formula C₆H₅BrO

MW 173.01

InChIKey GZFGOTFRPZRKDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

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 1.87

logP 2.1547

PSA 20.23

MR 36.165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.63523

PM7_Total_Energy_ev -1321.93194

PM7_Electronic_Energy_ev -5379.38482

PM7_Dipole_Debye 1.96382

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 153.76

PM7_COSMO_Volue_cubic_ang 148.73

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.6354401622718053

OPENEYE_Name 4-bromophenol

SMILES c1cc(ccc1O)Br

Canonical_SMILES Oc1ccc(cc1)Br

InChI 1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

InChI_3D 1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

AuxInfo 1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOBrHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI47248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47248.sdf

Formula	C₆H₅BrO
MW	173.01
InChIKey	GZFGOTFRPZRKDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
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	1.87
logP	2.1547
PSA	20.23
MR	36.165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.63523
PM7_Total_Energy_ev	-1321.93194
PM7_Electronic_Energy_ev	-5379.38482
PM7_Dipole_Debye	1.96382
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	153.76
PM7_COSMO_Volue_cubic_ang	148.73
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.6354401622718053
OPENEYE_Name	4-bromophenol
SMILES	c1cc(ccc1O)Br
Canonical_SMILES	Oc1ccc(cc1)Br
InChI	1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI_3D	1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
AuxInfo	1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOBrHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI47248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47248.sdf