CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194693 (107870)

Formula C₇H₄ClN

MW 137.57

InChIKey GJNGXPDXRVXSEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.21168

PSA 23.79

MR 36.167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.50412

PM7_Total_Energy_ev -1366.062

PM7_Electronic_Energy_ev -5695.83936

PM7_Dipole_Debye 2.23404

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 163.89

PM7_COSMO_Volue_cubic_ang 158.28

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -5.7525

PM7_Electronigativity_ev 5.7525

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 3.6488318723122726

OPENEYE_Name 4-chlorobenzonitrile

SMILES C(#N)c1ccc(cc1)Cl

Canonical_SMILES N#Cc1ccc(cc1)Cl

InChI 1/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H

InChI_3D 1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H

AuxInfo 1/0/N:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:13nCCCCCCCNClHHHH/rB:;;d2;s3;s1s2d3;s4d5;t1;s7;s2;s3;s4;s5;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI194693

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194693.sdf

Formula	C₇H₄ClN
MW	137.57
InChIKey	GJNGXPDXRVXSEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.21168
PSA	23.79
MR	36.167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.50412
PM7_Total_Energy_ev	-1366.062
PM7_Electronic_Energy_ev	-5695.83936
PM7_Dipole_Debye	2.23404
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	163.89
PM7_COSMO_Volue_cubic_ang	158.28
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-5.7525
PM7_Electronigativity_ev	5.7525
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	3.6488318723122726
OPENEYE_Name	4-chlorobenzonitrile
SMILES	C(#N)c1ccc(cc1)Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cl
InChI	1/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChI_3D	1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
AuxInfo	1/0/N:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:13nCCCCCCCNClHHHH/rB:;;d2;s3;s1s2d3;s4d5;t1;s7;s2;s3;s4;s5;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI194693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194693.sdf