CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13963 (11733)

Formula C₆H₄Cl₂

MW 147

InChIKey RFFLAFLAYFXFSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

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 3.19

logP 2.9934

PSA 0

MR 36.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.92332

PM7_Total_Energy_ev -1324.55394

PM7_Electronic_Energy_ev -5329.76028

PM7_Dipole_Debye 3.16131

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 156.23

PM7_COSMO_Volue_cubic_ang 153.1

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 9.262

PM7_Global_Hardness_ev 4.631

PM7_Global_Softness_ev 0.21593608291945585

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -1.15775

PM7_Electrophilicity_ev 3.0168209889872597

OPENEYE_Name 1,2-dichlorobenzene

SMILES c1ccc(c(c1)Cl)Cl

Canonical_SMILES Clc1ccccc1Cl

InChI 1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

InChI_3D 1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:12nCCCCCCClClHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates DB13963

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13963.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13963.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13963.sdf

Formula	C₆H₄Cl₂
MW	147
InChIKey	RFFLAFLAYFXFSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
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	3.19
logP	2.9934
PSA	0
MR	36.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.92332
PM7_Total_Energy_ev	-1324.55394
PM7_Electronic_Energy_ev	-5329.76028
PM7_Dipole_Debye	3.16131
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	156.23
PM7_COSMO_Volue_cubic_ang	153.1
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	9.262
PM7_Global_Hardness_ev	4.631
PM7_Global_Softness_ev	0.21593608291945585
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-1.15775
PM7_Electrophilicity_ev	3.0168209889872597
OPENEYE_Name	1,2-dichlorobenzene
SMILES	c1ccc(c(c1)Cl)Cl
Canonical_SMILES	Clc1ccccc1Cl
InChI	1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
InChI_3D	1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:12nCCCCCCClClHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	DB13963
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13963.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13963.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13963.sdf