CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18882 (7065)

Formula C₂H₂Cl₂

MW 96.94

InChIKey KFUSEUYYWQURPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 6

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 5

Rotat_Bonds 0

Unbranched_Chain 4

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 1.36

logP 1.9352

PSA 0

MR 20.846

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.536

PM7_Total_Energy_ev -805.81969

PM7_Electronic_Energy_ev -2053.65898

PM7_Dipole_Debye 0.00044

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 112.65

PM7_COSMO_Volue_cubic_ang 97.36

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 10.027

PM7_Global_Hardness_ev 5.0135

PM7_Global_Softness_ev 0.1994614540740002

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.253375

PM7_Electrophilicity_ev 2.7998506283035804

OPENEYE_Name (~{E})-1,2-dichloroethylene

SMILES C(=CCl)Cl

Canonical_SMILES Cl/C=C/Cl

InChI 1/C2H2Cl2/c3-1-2-4/h1-2H

InChI_3D 1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:6nCCClClHH/rB:w1;s1;s2;s1;s2;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.25,.433,0;1.25,-.433,0;

Duplicates ChEBI18882;ChEBI28805;ChEBI29027

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18882.sdf

Formula	C₂H₂Cl₂
MW	96.94
InChIKey	KFUSEUYYWQURPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	6
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	5
Rotat_Bonds	0
Unbranched_Chain	4
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	1.36
logP	1.9352
PSA	0
MR	20.846
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.536
PM7_Total_Energy_ev	-805.81969
PM7_Electronic_Energy_ev	-2053.65898
PM7_Dipole_Debye	0.00044
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	112.65
PM7_COSMO_Volue_cubic_ang	97.36
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	10.027
PM7_Global_Hardness_ev	5.0135
PM7_Global_Softness_ev	0.1994614540740002
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.253375
PM7_Electrophilicity_ev	2.7998506283035804
OPENEYE_Name	(~{E})-1,2-dichloroethylene
SMILES	C(=CCl)Cl
Canonical_SMILES	Cl/C=C/Cl
InChI	1/C2H2Cl2/c3-1-2-4/h1-2H
InChI_3D	1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:6nCCClClHH/rB:w1;s1;s2;s1;s2;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.25,.433,0;1.25,-.433,0;
Duplicates	ChEBI18882;ChEBI28805;ChEBI29027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18882.sdf