CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34388 (10918)

Formula C₆H₅BrO₂

MW 189.01

InChIKey AQVKHRQMAUJBBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.8603

PSA 40.46

MR 38.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.2469

PM7_Total_Energy_ev -1617.06004

PM7_Electronic_Energy_ev -6813.06377

PM7_Dipole_Debye 0.93347

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 163.27

PM7_COSMO_Volue_cubic_ang 159.49

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.705312727166139

OPENEYE_Name 4-bromobenzene-1,2-diol

SMILES c1cc(cc(c1O)O)Br

Canonical_SMILES Brc1ccc(c(c1)O)O

InChI 1/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

InChI_3D 1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

AuxInfo 1/0/N:2,1,3,6,4,5,9,7,8/rA:14nCCCCCCOOBrHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;

Duplicates ChEBI34388

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34388.sdf

Formula	C₆H₅BrO₂
MW	189.01
InChIKey	AQVKHRQMAUJBBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.8603
PSA	40.46
MR	38.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.2469
PM7_Total_Energy_ev	-1617.06004
PM7_Electronic_Energy_ev	-6813.06377
PM7_Dipole_Debye	0.93347
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	163.27
PM7_COSMO_Volue_cubic_ang	159.49
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.705312727166139
OPENEYE_Name	4-bromobenzene-1,2-diol
SMILES	c1cc(cc(c1O)O)Br
Canonical_SMILES	Brc1ccc(c(c1)O)O
InChI	1/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChI_3D	1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
AuxInfo	1/0/N:2,1,3,6,4,5,9,7,8/rA:14nCCCCCCOOBrHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;
Duplicates	ChEBI34388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34388.sdf