CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19904 (7178)

Formula C₆H₅Cl₂N

MW 162.02

InChIKey UQRLKWGPEVNVHT-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 2.92804

PM7_Total_Energy_ev -1524.61068

PM7_Electronic_Energy_ev -6560.43416

PM7_Dipole_Debye 4.03262

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 172.39

PM7_COSMO_Volue_cubic_ang 169.4

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.674546121042178

OPENEYE_Name 3,5-dichloroaniline

SMILES c1c(cc(cc1Cl)Cl)N

Canonical_SMILES Nc1cc(Cl)cc(c1)Cl

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

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

AuxInfo 1/0/N:3,1,2,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:14nCCCCCCNClClHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;

Duplicates ChEBI19904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19904.sdf

Formula	C₆H₅Cl₂N
MW	162.02
InChIKey	UQRLKWGPEVNVHT-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	2.92804
PM7_Total_Energy_ev	-1524.61068
PM7_Electronic_Energy_ev	-6560.43416
PM7_Dipole_Debye	4.03262
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	172.39
PM7_COSMO_Volue_cubic_ang	169.4
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.674546121042178
OPENEYE_Name	3,5-dichloroaniline
SMILES	c1c(cc(cc1Cl)Cl)N
Canonical_SMILES	Nc1cc(Cl)cc(c1)Cl
InChI	1/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
InChI_3D	1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
AuxInfo	1/0/N:3,1,2,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:14nCCCCCCNClClHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;
Duplicates	ChEBI19904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19904.sdf