CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198842 (2541786)

Formula C₅H₃ClN₂O₂

MW 158.54

InChIKey KGGYMBKTQCLOTE-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 0.8282

PSA 63.08

MR 34.0013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.49086

PM7_Total_Energy_ev -1883.77056

PM7_Electronic_Energy_ev -7897.21303

PM7_Dipole_Debye 0.67328

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 164.17

PM7_COSMO_Volue_cubic_ang 158.16

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -6.399

PM7_Electronigativity_ev 6.399

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 4.549689

OPENEYE_Name 6-chloropyrazine-2-carboxylic acid

SMILES c1c(nc(cn1)Cl)C(=O)O

Canonical_SMILES OC(=O)c1cncc(n1)Cl

InChI 1/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)/f/h9H

InChI_3D 1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,8,9/E:(9,10)/F:1,2,3,4,5,10,6,7,9,8/rA:13nCCCCCNNOOClHHH/rB:;d1;s2;s3;s1d2;s3d4;d5;s5;s4;s1;s2;s9;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.8704,2.5026,0;-1.732,1.0001,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-2.1658,1.2488,0;

Duplicates CHEMBL5198842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198842.sdf

Formula	C₅H₃ClN₂O₂
MW	158.54
InChIKey	KGGYMBKTQCLOTE-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	0.8282
PSA	63.08
MR	34.0013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.49086
PM7_Total_Energy_ev	-1883.77056
PM7_Electronic_Energy_ev	-7897.21303
PM7_Dipole_Debye	0.67328
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	164.17
PM7_COSMO_Volue_cubic_ang	158.16
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-6.399
PM7_Electronigativity_ev	6.399
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	4.549689
OPENEYE_Name	6-chloropyrazine-2-carboxylic acid
SMILES	c1c(nc(cn1)Cl)C(=O)O
Canonical_SMILES	OC(=O)c1cncc(n1)Cl
InChI	1/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)/f/h9H
InChI_3D	1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,8,9/E:(9,10)/F:1,2,3,4,5,10,6,7,9,8/rA:13nCCCCCNNOOClHHH/rB:;d1;s2;s3;s1d2;s3d4;d5;s5;s4;s1;s2;s9;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.8704,2.5026,0;-1.732,1.0001,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-2.1658,1.2488,0;
Duplicates	CHEMBL5198842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198842.sdf