CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46636 (13652)

Formula C₆H₅Cl₂N

MW 162.02

InChIKey BRPSAOUFIJSKOT-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 5.46463

PM7_Total_Energy_ev -1524.50079

PM7_Electronic_Energy_ev -6652.00066

PM7_Dipole_Debye 3.92633

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 167.63

PM7_COSMO_Volue_cubic_ang 167.21

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.634084898371568

OPENEYE_Name 2,3-dichloroaniline

SMILES c1cc(c(c(c1)Cl)Cl)N

Canonical_SMILES Clc1c(N)cccc1Cl

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

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

AuxInfo 1/0/N:1,3,2,5,4,6,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI46636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46636.sdf

Formula	C₆H₅Cl₂N
MW	162.02
InChIKey	BRPSAOUFIJSKOT-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	5.46463
PM7_Total_Energy_ev	-1524.50079
PM7_Electronic_Energy_ev	-6652.00066
PM7_Dipole_Debye	3.92633
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	167.63
PM7_COSMO_Volue_cubic_ang	167.21
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.634084898371568
OPENEYE_Name	2,3-dichloroaniline
SMILES	c1cc(c(c(c1)Cl)Cl)N
Canonical_SMILES	Clc1c(N)cccc1Cl
InChI	1/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChI_3D	1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
AuxInfo	1/0/N:1,3,2,5,4,6,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI46636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46636.sdf