CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20331 (7214)

Formula C₆H₆ClN

MW 127.57

InChIKey QSNSCYSYFYORTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

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 1.8

logP 2.5034

PSA 26.02

MR 35.8564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.42876

PM7_Total_Energy_ev -1271.05565

PM7_Electronic_Energy_ev -5387.78283

PM7_Dipole_Debye 4.13464

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 152.72

PM7_COSMO_Volue_cubic_ang 146

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.2209293843613636

OPENEYE_Name 4-chloroaniline

SMILES c1cc(ccc1N)Cl

Canonical_SMILES Nc1ccc(cc1)Cl

InChI 1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

InChI_3D 1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

AuxInfo 1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:14nCCCCCCNClHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI20331

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20331.sdf

Formula	C₆H₆ClN
MW	127.57
InChIKey	QSNSCYSYFYORTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
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	1.8
logP	2.5034
PSA	26.02
MR	35.8564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.42876
PM7_Total_Energy_ev	-1271.05565
PM7_Electronic_Energy_ev	-5387.78283
PM7_Dipole_Debye	4.13464
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	152.72
PM7_COSMO_Volue_cubic_ang	146
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.2209293843613636
OPENEYE_Name	4-chloroaniline
SMILES	c1cc(ccc1N)Cl
Canonical_SMILES	Nc1ccc(cc1)Cl
InChI	1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChI_3D	1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
AuxInfo	1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:14nCCCCCCNClHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI20331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20331.sdf