CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46635 (13651)

Formula C₆H₅Cl₂N

MW 162.02

InChIKey KQCMTOWTPBNWDB-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 3.93786

PM7_Total_Energy_ev -1524.56739

PM7_Electronic_Energy_ev -6597.52073

PM7_Dipole_Debye 3.65787

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 169.8

PM7_COSMO_Volue_cubic_ang 167.09

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.6254007486114466

OPENEYE_Name 2,4-dichloroaniline

SMILES c1cc(cc(c1N)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)N

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

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

AuxInfo 1/0/N:2,1,3,5,6,4,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI46635

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46635.sdf

Formula	C₆H₅Cl₂N
MW	162.02
InChIKey	KQCMTOWTPBNWDB-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	3.93786
PM7_Total_Energy_ev	-1524.56739
PM7_Electronic_Energy_ev	-6597.52073
PM7_Dipole_Debye	3.65787
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	169.8
PM7_COSMO_Volue_cubic_ang	167.09
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.6254007486114466
OPENEYE_Name	2,4-dichloroaniline
SMILES	c1cc(cc(c1N)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)N
InChI	1/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChI_3D	1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
AuxInfo	1/0/N:2,1,3,5,6,4,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI46635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46635.sdf