CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188626 (102932)

Formula C₁₀H₅ClN₂

MW 188.62

InChIKey JJNZXLAFIPKXIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.77056

PSA 47.58

MR 50.655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.86299

PM7_Total_Energy_ev -1933.07933

PM7_Electronic_Energy_ev -9754.41545

PM7_Dipole_Debye 5.58033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 212.89

PM7_COSMO_Volue_cubic_ang 224.68

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -5.901

PM7_Electronigativity_ev 5.901

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 3.983276252573782

OPENEYE_Name 2-[(2-chlorophenyl)methylene]propanedinitrile

SMILES C(#N)C(=Cc1ccccc1Cl)C#N

Canonical_SMILES N#CC(=Cc1ccccc1Cl)C#N

InChI 1/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

InChI_3D 1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

AuxInfo 1/0/N:3,4,5,6,9,1,2,10,7,8,13,11,12/E:(6,7)(12,13)/rA:18nCCCCCCCCCCNNClHHHHH/rB:;;d3;s3;s4;d5;d6s7;s7;s1s2d9;t1;t2;s8;s3;s4;s5;s6;s9;/rC:.8734,3.5027,0;2.6054,3.4976,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;.0089,4.0052,0;3.4729,3.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;

Duplicates ChEBI188626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188626.sdf

Formula	C₁₀H₅ClN₂
MW	188.62
InChIKey	JJNZXLAFIPKXIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.77056
PSA	47.58
MR	50.655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.86299
PM7_Total_Energy_ev	-1933.07933
PM7_Electronic_Energy_ev	-9754.41545
PM7_Dipole_Debye	5.58033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	212.89
PM7_COSMO_Volue_cubic_ang	224.68
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-5.901
PM7_Electronigativity_ev	5.901
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	3.983276252573782
OPENEYE_Name	2-[(2-chlorophenyl)methylene]propanedinitrile
SMILES	C(#N)C(=Cc1ccccc1Cl)C#N
Canonical_SMILES	N#CC(=Cc1ccccc1Cl)C#N
InChI	1/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
InChI_3D	1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
AuxInfo	1/0/N:3,4,5,6,9,1,2,10,7,8,13,11,12/E:(6,7)(12,13)/rA:18nCCCCCCCCCCNNClHHHHH/rB:;;d3;s3;s4;d5;d6s7;s7;s1s2d9;t1;t2;s8;s3;s4;s5;s6;s9;/rC:.8734,3.5027,0;2.6054,3.4976,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;.0089,4.0052,0;3.4729,3.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;
Duplicates	ChEBI188626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188626.sdf