CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194742 (107923)

Formula C₆H₃Cl₂NO₂

MW 192

InChIKey AJPKQSSFYHPYMH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.0866

PSA 50.19

MR 41.2163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.54644

PM7_Total_Energy_ev -2087.88907

PM7_Electronic_Energy_ev -9228.57761

PM7_Dipole_Debye 4.26571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 183.04

PM7_COSMO_Volue_cubic_ang 182.73

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -6.128

PM7_Electronigativity_ev 6.128

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 4.202370635631155

OPENEYE_Name 2,6-dichloropyridine-3-carboxylic acid

SMILES c1cc(nc(c1C(=O)O)Cl)Cl

Canonical_SMILES OC(=O)c1ccc(nc1Cl)Cl

InChI 1/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)/f/h10H

InChI_3D 1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,10,11,7,8,9/E:(10,11)/F:1,2,3,4,5,6,10,11,7,9,8/rA:14nCCCCCCNOOClClHHH/rB:d1;s1;s2;d3;s3;d4s5;d6;s6;s4;s5;s1;s2;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;3.0322,.2444,0;

Duplicates ChEBI194742

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194742.sdf

Formula	C₆H₃Cl₂NO₂
MW	192
InChIKey	AJPKQSSFYHPYMH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.0866
PSA	50.19
MR	41.2163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.54644
PM7_Total_Energy_ev	-2087.88907
PM7_Electronic_Energy_ev	-9228.57761
PM7_Dipole_Debye	4.26571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	183.04
PM7_COSMO_Volue_cubic_ang	182.73
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-6.128
PM7_Electronigativity_ev	6.128
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	4.202370635631155
OPENEYE_Name	2,6-dichloropyridine-3-carboxylic acid
SMILES	c1cc(nc(c1C(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)c1ccc(nc1Cl)Cl
InChI	1/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)/f/h10H
InChI_3D	1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,10,11,7,8,9/E:(10,11)/F:1,2,3,4,5,6,10,11,7,9,8/rA:14nCCCCCCNOOClClHHH/rB:d1;s1;s2;d3;s3;d4s5;d6;s6;s4;s5;s1;s2;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;3.0322,.2444,0;
Duplicates	ChEBI194742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194742.sdf