CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1997_s0 (434)

Formula C₆H₆Cl₂

MW 149.02

InChIKey JUIXSAKXHQVSIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.64

logP 2.3272

PSA 0

MR 37.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.82252

PM7_Total_Energy_ev -1351.25649

PM7_Electronic_Energy_ev -5793.55902

PM7_Dipole_Debye 3.73669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 158.57

PM7_COSMO_Volue_cubic_ang 160.96

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -5.3455

PM7_Electronigativity_ev 5.3455

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 3.162630907581627

OPENEYE_Name (5~{S},6~{R})-5,6-dichlorocyclohexa-1,3-diene

SMILES C1=CC(C(C=C1)Cl)Cl

Canonical_SMILES Cl[C@@H]1C=CC=C[C@@H]1Cl

InChI 1/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H

InChI_3D 1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H/t5-,6+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14cCCCCCCClClHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s1;s2;s3;s4;s5;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;2.72,.1727,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;

Duplicates ChEBI1997_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1997_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1997_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1997_s0.sdf

Formula	C₆H₆Cl₂
MW	149.02
InChIKey	JUIXSAKXHQVSIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.64
logP	2.3272
PSA	0
MR	37.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.82252
PM7_Total_Energy_ev	-1351.25649
PM7_Electronic_Energy_ev	-5793.55902
PM7_Dipole_Debye	3.73669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	158.57
PM7_COSMO_Volue_cubic_ang	160.96
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-5.3455
PM7_Electronigativity_ev	5.3455
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	3.162630907581627
OPENEYE_Name	(5~{S},6~{R})-5,6-dichlorocyclohexa-1,3-diene
SMILES	C1=CC(C(C=C1)Cl)Cl
Canonical_SMILES	Cl[C@@H]1C=CC=C[C@@H]1Cl
InChI	1/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H
InChI_3D	1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H/t5-,6+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14cCCCCCCClClHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s1;s2;s3;s4;s5;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;2.72,.1727,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;
Duplicates	ChEBI1997_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1997_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1997_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1997_s0.sdf