CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19390 (7132)

Formula C₆H₄Br₂O₂

MW 267.9

InChIKey IELUPRVYGHTVHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

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 1.78

logP 2.6228

PSA 40.46

MR 45.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.45616

PM7_Total_Energy_ev -1825.95483

PM7_Electronic_Energy_ev -7992.8746

PM7_Dipole_Debye 2.80272

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 183.98

PM7_COSMO_Volue_cubic_ang 185.95

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.1635736858006043

OPENEYE_Name 2,6-dibromobenzene-1,4-diol

SMILES c1c(cc(c(c1Br)O)Br)O

Canonical_SMILES Oc1cc(Br)c(c(c1)Br)O

InChI 1/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

InChI_3D 1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

AuxInfo 1/0/N:1,2,3,5,6,4,9,10,7,8/E:(1,2)(4,5)(7,8)/rA:14nCCCCCCOOBrBrHHHH/rB:;d1s2;;s1d4;d2s4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.7365,2.5001,0;

Duplicates ChEBI19390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19390.sdf

Formula	C₆H₄Br₂O₂
MW	267.9
InChIKey	IELUPRVYGHTVHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
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	1.78
logP	2.6228
PSA	40.46
MR	45.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.45616
PM7_Total_Energy_ev	-1825.95483
PM7_Electronic_Energy_ev	-7992.8746
PM7_Dipole_Debye	2.80272
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	183.98
PM7_COSMO_Volue_cubic_ang	185.95
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.1635736858006043
OPENEYE_Name	2,6-dibromobenzene-1,4-diol
SMILES	c1c(cc(c(c1Br)O)Br)O
Canonical_SMILES	Oc1cc(Br)c(c(c1)Br)O
InChI	1/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
InChI_3D	1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
AuxInfo	1/0/N:1,2,3,5,6,4,9,10,7,8/E:(1,2)(4,5)(7,8)/rA:14nCCCCCCOOBrBrHHHH/rB:;d1s2;;s1d4;d2s4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.7365,2.5001,0;
Duplicates	ChEBI19390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19390.sdf