CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38852 (12515)

Formula C₆H₄BrClO

MW 207.45

InChIKey VIBJPUXLAKVICD-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 2.49

logP 2.8081

PSA 20.23

MR 41.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.3419

PM7_Total_Energy_ev -1575.32268

PM7_Electronic_Energy_ev -6586.07024

PM7_Dipole_Debye 2.87903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 172.35

PM7_COSMO_Volue_cubic_ang 171.07

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 3.0011425562608194

OPENEYE_Name 4-bromo-2-chloro-phenol

SMILES c1cc(cc(c1O)Cl)Br

Canonical_SMILES Brc1ccc(c(c1)Cl)O

InChI 1/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

InChI_3D 1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

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

Duplicates ChEBI38852

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38852.sdf

Formula	C₆H₄BrClO
MW	207.45
InChIKey	VIBJPUXLAKVICD-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	2.49
logP	2.8081
PSA	20.23
MR	41.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.3419
PM7_Total_Energy_ev	-1575.32268
PM7_Electronic_Energy_ev	-6586.07024
PM7_Dipole_Debye	2.87903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	172.35
PM7_COSMO_Volue_cubic_ang	171.07
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	3.0011425562608194
OPENEYE_Name	4-bromo-2-chloro-phenol
SMILES	c1cc(cc(c1O)Cl)Br
Canonical_SMILES	Brc1ccc(c(c1)Cl)O
InChI	1/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI_3D	1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
AuxInfo	1/0/N:2,1,3,6,5,4,9,8,7/rA:13nCCCCCCOClBrHHHH/rB:d1;;s1;s3d4;s2d3;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;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;
Duplicates	ChEBI38852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38852.sdf