CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194658 (107832)

Formula C₆H₄ClNO₂

MW 157.56

InChIKey IBRSSZOHCGUTHI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

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 -0.74

logP 1.4332

PSA 50.19

MR 36.2063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.52473

PM7_Total_Energy_ev -1834.48332

PM7_Electronic_Energy_ev -7940.00255

PM7_Dipole_Debye 4.44431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 164.02

PM7_COSMO_Volue_cubic_ang 161.05

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -5.929

PM7_Electronigativity_ev 5.929

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 3.846907528999781

OPENEYE_Name 2-chloropyridine-3-carboxylic acid

SMILES c1cc(c(nc1)Cl)C(=O)O

Canonical_SMILES OC(=O)c1cccnc1Cl

InChI 1/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)/f/h9H

InChI_3D 1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,10,7,8,9/E:(9,10)/F:1,2,3,4,5,6,10,7,9,8/rA:14nCCCCCCNOOClHHHH/rB:d1;s1;s2;d4;s4;d3s5;d6;s6;s5;s1;s2;s3;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI194658

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194658.sdf

Formula	C₆H₄ClNO₂
MW	157.56
InChIKey	IBRSSZOHCGUTHI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
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	-0.74
logP	1.4332
PSA	50.19
MR	36.2063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.52473
PM7_Total_Energy_ev	-1834.48332
PM7_Electronic_Energy_ev	-7940.00255
PM7_Dipole_Debye	4.44431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	164.02
PM7_COSMO_Volue_cubic_ang	161.05
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-5.929
PM7_Electronigativity_ev	5.929
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	3.846907528999781
OPENEYE_Name	2-chloropyridine-3-carboxylic acid
SMILES	c1cc(c(nc1)Cl)C(=O)O
Canonical_SMILES	OC(=O)c1cccnc1Cl
InChI	1/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)/f/h9H
InChI_3D	1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,10,7,8,9/E:(9,10)/F:1,2,3,4,5,6,10,7,9,8/rA:14nCCCCCCNOOClHHHH/rB:d1;s1;s2;d4;s4;d3s5;d6;s6;s5;s1;s2;s3;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI194658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194658.sdf