CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189196 (103449)

Formula C₆H₂BrF₃

MW 210.99

InChIKey DVTULTINXNWGJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.8664

PSA 0

MR 34.016

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.05144

PM7_Total_Energy_ev -2382.80178

PM7_Electronic_Energy_ev -8675.49105

PM7_Dipole_Debye 0.22357

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.073

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 164.94

PM7_COSMO_Volue_cubic_ang 162.32

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 10.073

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -5.649

PM7_Electronigativity_ev 5.649

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 3.6066004746835443

OPENEYE_Name 1-bromo-2,4,5-trifluoro-benzene

SMILES c1c(c(cc(c1F)Br)F)F

Canonical_SMILES Fc1cc(Br)c(cc1F)F

InChI 1/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H

InChI_3D 1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H

AuxInfo 1/0/N:2,1,6,4,5,3,10,8,9,7/rA:12nCCCCCCFFFBrHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI189196

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189196.sdf

Formula	C₆H₂BrF₃
MW	210.99
InChIKey	DVTULTINXNWGJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.8664
PSA	0
MR	34.016
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.05144
PM7_Total_Energy_ev	-2382.80178
PM7_Electronic_Energy_ev	-8675.49105
PM7_Dipole_Debye	0.22357
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.073
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	164.94
PM7_COSMO_Volue_cubic_ang	162.32
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	10.073
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-5.649
PM7_Electronigativity_ev	5.649
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	3.6066004746835443
OPENEYE_Name	1-bromo-2,4,5-trifluoro-benzene
SMILES	c1c(c(cc(c1F)Br)F)F
Canonical_SMILES	Fc1cc(Br)c(cc1F)F
InChI	1/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
InChI_3D	1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
AuxInfo	1/0/N:2,1,6,4,5,3,10,8,9,7/rA:12nCCCCCCFFFBrHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI189196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189196.sdf