CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17346 (6321)

Formula C₈H₆ClN

MW 151.6

InChIKey IVYMIRMKXZAHRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 3

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 2.43

logP 2.40608

PSA 23.79

MR 40.974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.35997

PM7_Total_Energy_ev -1516.05939

PM7_Electronic_Energy_ev -6900.82407

PM7_Dipole_Debye 3.39688

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 183.24

PM7_COSMO_Volue_cubic_ang 180.79

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 3.039516816623822

OPENEYE_Name 2-(4-chlorophenyl)acetonitrile

SMILES C(#N)Cc1ccc(cc1)Cl

Canonical_SMILES N#CCc1ccc(cc1)Cl

InChI 1/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

InChI_3D 1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

AuxInfo 1/0/N:2,3,4,5,8,1,6,7,10,9/E:(1,2)(3,4)/rA:16nCCCCCCCCNClHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;t1;s7;s2;s3;s4;s5;s8;s8;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;

Duplicates ChEBI17346

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17346.sdf

Formula	C₈H₆ClN
MW	151.6
InChIKey	IVYMIRMKXZAHRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	3
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	2.43
logP	2.40608
PSA	23.79
MR	40.974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.35997
PM7_Total_Energy_ev	-1516.05939
PM7_Electronic_Energy_ev	-6900.82407
PM7_Dipole_Debye	3.39688
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	183.24
PM7_COSMO_Volue_cubic_ang	180.79
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	3.039516816623822
OPENEYE_Name	2-(4-chlorophenyl)acetonitrile
SMILES	C(#N)Cc1ccc(cc1)Cl
Canonical_SMILES	N#CCc1ccc(cc1)Cl
InChI	1/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChI_3D	1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
AuxInfo	1/0/N:2,3,4,5,8,1,6,7,10,9/E:(1,2)(3,4)/rA:16nCCCCCCCCNClHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;t1;s7;s2;s3;s4;s5;s8;s8;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;
Duplicates	ChEBI17346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17346.sdf