CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI943 (223)

Formula C₇H₃Cl₂N

MW 172.01

InChIKey YOYAIZYFCNQIRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

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 2.96

logP 2.86508

PSA 23.79

MR 41.177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.10554

PM7_Total_Energy_ev -1619.47887

PM7_Electronic_Energy_ev -7019.44797

PM7_Dipole_Debye 5.42723

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 178.67

PM7_COSMO_Volue_cubic_ang 180.28

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -5.927

PM7_Electronigativity_ev 5.927

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 3.93650033617212

OPENEYE_Name 2,6-dichlorobenzonitrile

SMILES C(#N)c1c(cccc1Cl)Cl

Canonical_SMILES N#Cc1c(Cl)cccc1Cl

InChI 1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

InChI_3D 1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

AuxInfo 1/0/N:2,3,4,1,5,6,7,9,10,8/E:(2,3)(6,7)(8,9)/rA:13nCCCCCCCNClClHHH/rB:;d2;s2;s1;s3d5;d4s5;t1;s6;s7;s2;s3;s4;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;

Duplicates ChEBI943

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI943.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI943.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI943.sdf

Formula	C₇H₃Cl₂N
MW	172.01
InChIKey	YOYAIZYFCNQIRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
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	2.96
logP	2.86508
PSA	23.79
MR	41.177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.10554
PM7_Total_Energy_ev	-1619.47887
PM7_Electronic_Energy_ev	-7019.44797
PM7_Dipole_Debye	5.42723
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	178.67
PM7_COSMO_Volue_cubic_ang	180.28
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-5.927
PM7_Electronigativity_ev	5.927
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	3.93650033617212
OPENEYE_Name	2,6-dichlorobenzonitrile
SMILES	C(#N)c1c(cccc1Cl)Cl
Canonical_SMILES	N#Cc1c(Cl)cccc1Cl
InChI	1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChI_3D	1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
AuxInfo	1/0/N:2,3,4,1,5,6,7,9,10,8/E:(2,3)(6,7)(8,9)/rA:13nCCCCCCCNClClHHH/rB:;d2;s2;s1;s3d5;d4s5;t1;s6;s7;s2;s3;s4;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;
Duplicates	ChEBI943
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI943.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI943.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI943.sdf