CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34245 (10797)

Formula C₆H₅Cl₂N

MW 162.02

InChIKey AVYGCQXNNJPXSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.1568

PSA 26.02

MR 40.8664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.24481

PM7_Total_Energy_ev -1524.59756

PM7_Electronic_Energy_ev -6596.57005

PM7_Dipole_Debye 2.09923

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 170.07

PM7_COSMO_Volue_cubic_ang 167.62

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.6689309852451215

OPENEYE_Name 2,5-dichloroaniline

SMILES c1cc(c(cc1Cl)N)Cl

Canonical_SMILES Clc1ccc(c(c1)N)Cl

InChI 1/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2

InChI_3D 1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2

AuxInfo 1/0/N:1,2,3,5,6,4,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI34245

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34245.sdf

Formula	C₆H₅Cl₂N
MW	162.02
InChIKey	AVYGCQXNNJPXSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.1568
PSA	26.02
MR	40.8664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.24481
PM7_Total_Energy_ev	-1524.59756
PM7_Electronic_Energy_ev	-6596.57005
PM7_Dipole_Debye	2.09923
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	170.07
PM7_COSMO_Volue_cubic_ang	167.62
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.6689309852451215
OPENEYE_Name	2,5-dichloroaniline
SMILES	c1cc(c(cc1Cl)N)Cl
Canonical_SMILES	Clc1ccc(c(c1)N)Cl
InChI	1/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
InChI_3D	1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
AuxInfo	1/0/N:1,2,3,5,6,4,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI34245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34245.sdf