CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190430 (2532654)

Formula C₁₂H₈ClN₃O₂S

MW 293.73

InChIKey WVDABMRVUVJJDL-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.88058

PSA 114.81

MR 73.6164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.45803

PM7_Total_Energy_ev -3174.107

PM7_Electronic_Energy_ev -18546.09886

PM7_Dipole_Debye 3.61715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.822

PM7_COSMO_Area_square_ang 295

PM7_COSMO_Volue_cubic_ang 316.45

PM7_Electron_Affinity_ev 1.822

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -5.4495

PM7_Electronigativity_ev 5.4495

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 4.093321881461061

OPENEYE_Name 2-chloro-4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)methylsulfanyl]benzonitrile

SMILES C(#N)c1ccc(cc1Cl)SCc2c[nH]c(=O)c(=O)[nH]2

Canonical_SMILES N#Cc1ccc(cc1Cl)SCc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C12H8ClN3O2S/c13-10-3-9(2-1-7(10)4-14)19-6-8-5-15-11(17)12(18)16-8/h1-3,5H,6H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C12H8ClN3O2S/c13-10-3-9(2-1-7(10)4-14)19-6-8-5-15-11(17)12(18)16-8/h1-3,5H,6H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:2,3,4,1,8,12,5,9,6,7,10,11,19,13,14,15,16,17,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;;d8;;s10;s9;t1;s8s10;s9s11;d10;d11;s6s12;s7;s2;s3;s4;s8;s12;s12;s14;s15;/rC:-1.7508,6.0052,0;-2.6118,4.4989,0;-2.6046,3.4989,0;-.8695,3.5065,0;-1.7435,5.0052,0;-1.7378,3.0001,0;-.8679,4.5116,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7581,7.0052,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-1.7349,2.0001,0;-.0041,5.0154,0;-3.0463,4.7463,0;-3.0365,3.247,0;-.4361,3.2571,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5190430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190430.sdf

Formula	C₁₂H₈ClN₃O₂S
MW	293.73
InChIKey	WVDABMRVUVJJDL-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.88058
PSA	114.81
MR	73.6164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.45803
PM7_Total_Energy_ev	-3174.107
PM7_Electronic_Energy_ev	-18546.09886
PM7_Dipole_Debye	3.61715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.822
PM7_COSMO_Area_square_ang	295
PM7_COSMO_Volue_cubic_ang	316.45
PM7_Electron_Affinity_ev	1.822
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-5.4495
PM7_Electronigativity_ev	5.4495
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	4.093321881461061
OPENEYE_Name	2-chloro-4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)methylsulfanyl]benzonitrile
SMILES	C(#N)c1ccc(cc1Cl)SCc2c[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	N#Cc1ccc(cc1Cl)SCc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C12H8ClN3O2S/c13-10-3-9(2-1-7(10)4-14)19-6-8-5-15-11(17)12(18)16-8/h1-3,5H,6H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C12H8ClN3O2S/c13-10-3-9(2-1-7(10)4-14)19-6-8-5-15-11(17)12(18)16-8/h1-3,5H,6H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:2,3,4,1,8,12,5,9,6,7,10,11,19,13,14,15,16,17,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;;d8;;s10;s9;t1;s8s10;s9s11;d10;d11;s6s12;s7;s2;s3;s4;s8;s12;s12;s14;s15;/rC:-1.7508,6.0052,0;-2.6118,4.4989,0;-2.6046,3.4989,0;-.8695,3.5065,0;-1.7435,5.0052,0;-1.7378,3.0001,0;-.8679,4.5116,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7581,7.0052,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-1.7349,2.0001,0;-.0041,5.0154,0;-3.0463,4.7463,0;-3.0365,3.247,0;-.4361,3.2571,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5190430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190430.sdf