CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2380_m2 (574)

Formula HCl

MW 36.46

InChIKey VEXZGXHMUGYJMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 2

Number_Heavy_Atoms 1

Number_Rings 0

Number_Bonds 1

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 0.79

logP 0.802

PSA 0

MR 6.965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.11635

PM7_Total_Energy_ev -280.70015

PM7_Electronic_Energy_ev -342.85629

PM7_Dipole_Debye 1.82785

PM7_Point_Group C*v

PM7_HOMO_Energy_ev -11.706

PM7_LUMO_Energy_ev 1.884

PM7_COSMO_Area_square_ang 54.76

PM7_COSMO_Volue_cubic_ang 37.74

PM7_Electron_Affinity_ev -1.884

PM7_Ionization_Energy_ev 11.706

PM7_Energy_Gap_ev 13.59

PM7_Global_Hardness_ev 6.795

PM7_Global_Softness_ev 0.14716703458425312

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.69875

PM7_Electrophilicity_ev 1.7746814569536424

OPENEYE_Name hydrogen chloride

SMILES Cl

Canonical_SMILES Cl

InChI 1/ClH/h1H

InChI_3D 1S/ClH/h1H

AuxInfo 1/0/N:1/rA:2nClH/rB:s1;/rC:;.5,0,0;

Duplicates ChEBI2380_m2;ChEBI7944_m2;ChEBI9492_m2;ChEBI17883;ChEBI21183_m2;ChEBI21183_m3;ChEBI31780_m2;ChEBI39440_m2;ChEBI39440_m3;ChEBI39440_m4;ChEBI53553_m2;ChEBI53626_m2;ChEBI53626_m3;ChEBI140905_m2;ChEBI140953_m2;ChEBI140953_m3;ChEBI145121_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2380_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2380_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2380_m2.sdf

Formula	HCl
MW	36.46
InChIKey	VEXZGXHMUGYJMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	2
Number_Heavy_Atoms	1
Number_Rings	0
Number_Bonds	1
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	0.79
logP	0.802
PSA	0
MR	6.965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.11635
PM7_Total_Energy_ev	-280.70015
PM7_Electronic_Energy_ev	-342.85629
PM7_Dipole_Debye	1.82785
PM7_Point_Group	C*v
PM7_HOMO_Energy_ev	-11.706
PM7_LUMO_Energy_ev	1.884
PM7_COSMO_Area_square_ang	54.76
PM7_COSMO_Volue_cubic_ang	37.74
PM7_Electron_Affinity_ev	-1.884
PM7_Ionization_Energy_ev	11.706
PM7_Energy_Gap_ev	13.59
PM7_Global_Hardness_ev	6.795
PM7_Global_Softness_ev	0.14716703458425312
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.69875
PM7_Electrophilicity_ev	1.7746814569536424
OPENEYE_Name	hydrogen chloride
SMILES	Cl
Canonical_SMILES	Cl
InChI	1/ClH/h1H
InChI_3D	1S/ClH/h1H
AuxInfo	1/0/N:1/rA:2nClH/rB:s1;/rC:;.5,0,0;
Duplicates	ChEBI2380_m2;ChEBI7944_m2;ChEBI9492_m2;ChEBI17883;ChEBI21183_m2;ChEBI21183_m3;ChEBI31780_m2;ChEBI39440_m2;ChEBI39440_m3;ChEBI39440_m4;ChEBI53553_m2;ChEBI53626_m2;ChEBI53626_m3;ChEBI140905_m2;ChEBI140953_m2;ChEBI140953_m3;ChEBI145121_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2380_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2380_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2380_m2.sdf