CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194680_m1 (107856)

Formula C₆H₆ClN

MW 127.57

InChIKey PNPCRKVUWYDDST-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 11.88182

PM7_Total_Energy_ev -1271.07797

PM7_Electronic_Energy_ev -5400.20548

PM7_Dipole_Debye 3.51759

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 152.79

PM7_COSMO_Volue_cubic_ang 146.18

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.2630530267888207

OPENEYE_Name 3-chloroaniline

SMILES c1cc(cc(c1)Cl)N

Canonical_SMILES Nc1cccc(c1)Cl

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

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

AuxInfo 1/0/N:1,3,2,4,6,5,8,7/rA:14nCCCCCCNClHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194680_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194680_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194680_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194680_m1.sdf

Formula	C₆H₆ClN
MW	127.57
InChIKey	PNPCRKVUWYDDST-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	11.88182
PM7_Total_Energy_ev	-1271.07797
PM7_Electronic_Energy_ev	-5400.20548
PM7_Dipole_Debye	3.51759
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	152.79
PM7_COSMO_Volue_cubic_ang	146.18
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.2630530267888207
OPENEYE_Name	3-chloroaniline
SMILES	c1cc(cc(c1)Cl)N
Canonical_SMILES	Nc1cccc(c1)Cl
InChI	1/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChI_3D	1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
AuxInfo	1/0/N:1,3,2,4,6,5,8,7/rA:14nCCCCCCNClHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194680_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194680_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194680_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194680_m1.sdf