CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01159_s0 (1357)

Formula C₂HBrClF₃

MW 197.39

InChIKey BCQZXOMGPXTTIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 2.55

logP 2.5085

PSA 0

MR 24.585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.46461

PM7_Total_Energy_ev -2146.01669

PM7_Electronic_Energy_ev -6560.26769

PM7_Dipole_Debye 1.62325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.082

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 139.23

PM7_COSMO_Volue_cubic_ang 135.37

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 11.082

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -6.0435

PM7_Electronigativity_ev 6.0435

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 3.624480723429592

OPENEYE_Name (2~{R})-2-bromo-2-chloro-1,1,1-trifluoro-ethane

SMILES C(C(F)(F)F)(Cl)Br

Canonical_SMILES Cl[C@@H](C(F)(F)F)Br

InChI 1/C2HBrClF3/c3-1(4)2(5,6)7/h1H

InChI_3D 1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1

AuxInfo 1/0/N:1,2,7,6,3,4,5/E:(5,6,7)/rA:8cCCFFFClBrH/rB:s1;s2;s2;s2;s1;s1;s1;/rC:;1,0,0;1,1,0;1,-1,0;2,0,0;0,-1,0;0,1,0;-.5,0,0;

Duplicates DB01159_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01159_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01159_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01159_s0.sdf

Formula	C₂HBrClF₃
MW	197.39
InChIKey	BCQZXOMGPXTTIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	2.55
logP	2.5085
PSA	0
MR	24.585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.46461
PM7_Total_Energy_ev	-2146.01669
PM7_Electronic_Energy_ev	-6560.26769
PM7_Dipole_Debye	1.62325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.082
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	139.23
PM7_COSMO_Volue_cubic_ang	135.37
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	11.082
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-6.0435
PM7_Electronigativity_ev	6.0435
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	3.624480723429592
OPENEYE_Name	(2~{R})-2-bromo-2-chloro-1,1,1-trifluoro-ethane
SMILES	C(C(F)(F)F)(Cl)Br
Canonical_SMILES	Cl[C@@H](C(F)(F)F)Br
InChI	1/C2HBrClF3/c3-1(4)2(5,6)7/h1H
InChI_3D	1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1
AuxInfo	1/0/N:1,2,7,6,3,4,5/E:(5,6,7)/rA:8cCCFFFClBrH/rB:s1;s2;s2;s2;s1;s1;s1;/rC:;1,0,0;1,1,0;1,-1,0;2,0,0;0,-1,0;0,1,0;-.5,0,0;
Duplicates	DB01159_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01159_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01159_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01159_s0.sdf