CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04586 (4895)

Formula C₆H₅BrO

MW 173.01

InChIKey VADKRMSMGWJZCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -15.48499

PM7_Total_Energy_ev -1321.83665

PM7_Electronic_Energy_ev -5432.70599

PM7_Dipole_Debye 2.98889

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 152.89

PM7_COSMO_Volue_cubic_ang 147.88

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.643371904547501

OPENEYE_Name 2-bromophenol

SMILES c1ccc(c(c1)O)Br

Canonical_SMILES Oc1ccccc1Br

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

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

AuxInfo 1/0/N:2,1,4,3,6,5,8,7/rA:13nCCCCCCOBrHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates DB04586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04586.sdf

Formula	C₆H₅BrO
MW	173.01
InChIKey	VADKRMSMGWJZCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-15.48499
PM7_Total_Energy_ev	-1321.83665
PM7_Electronic_Energy_ev	-5432.70599
PM7_Dipole_Debye	2.98889
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	152.89
PM7_COSMO_Volue_cubic_ang	147.88
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.643371904547501
OPENEYE_Name	2-bromophenol
SMILES	c1ccc(c(c1)O)Br
Canonical_SMILES	Oc1ccccc1Br
InChI	1/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChI_3D	1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
AuxInfo	1/0/N:2,1,4,3,6,5,8,7/rA:13nCCCCCCOBrHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	DB04586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04586.sdf