CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194645 (107820)

Formula C₇H₆ClNO₂

MW 171.58

InChIKey ZGZMEKHQIZSZOH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

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 1.01

logP 1.7416

PSA 50.19

MR 41.1723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.33564

PM7_Total_Energy_ev -1984.64326

PM7_Electronic_Energy_ev -9191.52962

PM7_Dipole_Debye 3.58685

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.307

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 185.2

PM7_COSMO_Volue_cubic_ang 183.01

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 10.307

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -5.8565

PM7_Electronigativity_ev 5.8565

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 3.8533414503988315

OPENEYE_Name 2-chloro-6-methyl-pyridine-4-carboxylic acid

SMILES c1c(cc(nc1C)Cl)C(=O)O

Canonical_SMILES Cc1nc(Cl)cc(c1)C(=O)O

InChI 1/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)

AuxInfo 1/1/N:7,1,2,4,3,5,6,11,8,9,10/E:(10,11)/F:7,1,2,4,3,5,6,11,8,10,9/rA:17nCCCCCCCNOOClHHHHHH/rB:;d1s2;s1;d2;s3;s4;d4s5;d6;s6;s5;s1;s2;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;.866,-2,0;

Duplicates ChEBI194645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194645.sdf

Formula	C₇H₆ClNO₂
MW	171.58
InChIKey	ZGZMEKHQIZSZOH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
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	1.01
logP	1.7416
PSA	50.19
MR	41.1723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.33564
PM7_Total_Energy_ev	-1984.64326
PM7_Electronic_Energy_ev	-9191.52962
PM7_Dipole_Debye	3.58685
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.307
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	185.2
PM7_COSMO_Volue_cubic_ang	183.01
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	10.307
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-5.8565
PM7_Electronigativity_ev	5.8565
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	3.8533414503988315
OPENEYE_Name	2-chloro-6-methyl-pyridine-4-carboxylic acid
SMILES	c1c(cc(nc1C)Cl)C(=O)O
Canonical_SMILES	Cc1nc(Cl)cc(c1)C(=O)O
InChI	1/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)
AuxInfo	1/1/N:7,1,2,4,3,5,6,11,8,9,10/E:(10,11)/F:7,1,2,4,3,5,6,11,8,10,9/rA:17nCCCCCCCNOOClHHHHHH/rB:;d1s2;s1;d2;s3;s4;d4s5;d6;s6;s5;s1;s2;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;.866,-2,0;
Duplicates	ChEBI194645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194645.sdf