CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16767 (5881)

Formula C₆H₅Cl₂N

MW 162.02

InChIKey SDYWXFYBZPNOFX-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 5.24486

PM7_Total_Energy_ev -1524.5121

PM7_Electronic_Energy_ev -6590.97149

PM7_Dipole_Debye 5.18897

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 169.94

PM7_COSMO_Volue_cubic_ang 167.85

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.59247667542707

OPENEYE_Name 3,4-dichloroaniline

SMILES c1cc(c(cc1N)Cl)Cl

Canonical_SMILES Nc1ccc(c(c1)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;;s1d3;s2;s3d5;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;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI16767

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16767.sdf

Formula	C₆H₅Cl₂N
MW	162.02
InChIKey	SDYWXFYBZPNOFX-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	5.24486
PM7_Total_Energy_ev	-1524.5121
PM7_Electronic_Energy_ev	-6590.97149
PM7_Dipole_Debye	5.18897
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	169.94
PM7_COSMO_Volue_cubic_ang	167.85
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.59247667542707
OPENEYE_Name	3,4-dichloroaniline
SMILES	c1cc(c(cc1N)Cl)Cl
Canonical_SMILES	Nc1ccc(c(c1)Cl)Cl
InChI	1/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChI_3D	1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7/rA:14nCCCCCCNClClHHHHH/rB:d1;;s1d3;s2;s3d5;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;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI16767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16767.sdf