CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186103 (2527933)

Formula C₁₀H₈ClN₃O₂

MW 237.65

InChIKey APXHWFHLVJJURW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 1.678

PSA 68.01

MR 57.7403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.03947

PM7_Total_Energy_ev -2751.39706

PM7_Electronic_Energy_ev -16077.35219

PM7_Dipole_Debye 6.35921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 232.6

PM7_COSMO_Volue_cubic_ang 256.71

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 3.495703168659886

OPENEYE_Name 1-[(2-chloro-3-pyridyl)methyl]imidazole-2-carboxylic acid

SMILES c1cc(c(nc1)Cl)Cn2ccnc2C(=O)O

Canonical_SMILES Clc1ncccc1Cn1ccnc1C(=O)O

InChI 1/C10H8ClN3O2/c11-8-7(2-1-3-12-8)6-14-5-4-13-9(14)10(15)16/h1-5H,6H2,(H,15,16)/f/h15H

InChI_3D 1S/C10H8ClN3O2/c11-8-7(2-1-3-12-8)6-14-5-4-13-9(14)10(15)16/h1-5H,6H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,8,9,16,11,12,13,14,15/E:(15,16)/F:1,2,3,4,5,10,6,7,8,9,16,11,12,13,15,14/rA:24nCCCCCCCCCCNNNOOClHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s8;s6;d3s7;s4d8;s5s8s10;d9;s9;s7;s1;s2;s3;s4;s5;s10;s10;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.6801,-1.7132,0;2.7031,-1.4997,0;.8675,.4975,0;.8675,1.5027,0;3.5171,-.0995,0;3.7292,.8777,0;1.7328,-.0038,0;0,2.0104,0;4.1834,-.8474,0;2.5981,-.505,0;4.6816,1.1826,0;2.9889,1.55,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.8815,-2.1708,0;2.3307,-1.8333,0;1.9834,.4289,0;1.4822,-.4364,0;3.095,2.0387,0;

Duplicates CHEMBL5186103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186103.sdf

Formula	C₁₀H₈ClN₃O₂
MW	237.65
InChIKey	APXHWFHLVJJURW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	1.678
PSA	68.01
MR	57.7403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.03947
PM7_Total_Energy_ev	-2751.39706
PM7_Electronic_Energy_ev	-16077.35219
PM7_Dipole_Debye	6.35921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	232.6
PM7_COSMO_Volue_cubic_ang	256.71
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	3.495703168659886
OPENEYE_Name	1-[(2-chloro-3-pyridyl)methyl]imidazole-2-carboxylic acid
SMILES	c1cc(c(nc1)Cl)Cn2ccnc2C(=O)O
Canonical_SMILES	Clc1ncccc1Cn1ccnc1C(=O)O
InChI	1/C10H8ClN3O2/c11-8-7(2-1-3-12-8)6-14-5-4-13-9(14)10(15)16/h1-5H,6H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H8ClN3O2/c11-8-7(2-1-3-12-8)6-14-5-4-13-9(14)10(15)16/h1-5H,6H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,8,9,16,11,12,13,14,15/E:(15,16)/F:1,2,3,4,5,10,6,7,8,9,16,11,12,13,15,14/rA:24nCCCCCCCCCCNNNOOClHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s8;s6;d3s7;s4d8;s5s8s10;d9;s9;s7;s1;s2;s3;s4;s5;s10;s10;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.6801,-1.7132,0;2.7031,-1.4997,0;.8675,.4975,0;.8675,1.5027,0;3.5171,-.0995,0;3.7292,.8777,0;1.7328,-.0038,0;0,2.0104,0;4.1834,-.8474,0;2.5981,-.505,0;4.6816,1.1826,0;2.9889,1.55,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.8815,-2.1708,0;2.3307,-1.8333,0;1.9834,.4289,0;1.4822,-.4364,0;3.095,2.0387,0;
Duplicates	CHEMBL5186103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186103.sdf