CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194880 (2537530)

Formula C₁₂H₁₀N₄S

MW 242.3

InChIKey GGKRGUDXLMNEAH-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.2251

PSA 92.93

MR 70.0164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.02914

PM7_Total_Energy_ev -2529.24112

PM7_Electronic_Energy_ev -15807.63362

PM7_Dipole_Debye 2.79803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 257.26

PM7_COSMO_Volue_cubic_ang 274.67

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.4365519225738947

OPENEYE_Name 7-isothiazol-4-yl-4-methyl-1,5-naphthyridin-2-amine

SMILES c1c(cnc2c1nc(cc2C)N)c3cnsc3

Canonical_SMILES Nc1cc(C)c2c(n1)cc(cn2)c1csnc1

InChI 1/C12H10N4S/c1-7-2-11(13)16-10-3-8(4-14-12(7)10)9-5-15-17-6-9/h2-6H,1H3,(H2,13,16)/f/h13H2

InChI_3D 1S/C12H10N4S/c1-7-2-11(13)16-10-3-8(4-14-12(7)10)9-5-15-17-6-9/h2-6H,1H3,(H2,13,16)

AuxInfo 1/1/N:12,2,1,3,4,5,8,6,7,9,11,10,16,13,14,15,17/F:m/rA:27nCCCCCCCCCCCCNNNNSHHHHHHHHHH/rB:;;;;d1s3;s4d5s6;d2;s1;s8d9;s2;s8;d3s10;d4;s9d11;s11;s5s14;s1;s2;s3;s4;s5;s12;s12;s12;s16;s16;/rC:2.6039,-1.5142,0;;3.4848,-.0075,0;4.4441,-2.5175,0;5.26,-1.1207,0;3.4805,-1.0162,0;4.3437,-1.5211,0;.8707,.5096,0;1.7371,-1.0089,0;1.7414,0,0;0,-1.0089,0;.8707,1.5096,0;2.6125,.5036,0;5.4224,-2.7323,0;.8707,-1.5082,0;-.8653,-1.5102,0;5.9287,-1.8647,0;2.6011,-2.0142,0;-.4338,.2487,0;3.9191,.2402,0;4.0707,-2.85,0;5.3658,-.632,0;.3707,1.5096,0;1.3707,1.5096,0;.8707,2.0096,0;-1.2987,-1.2608,0;-.8646,-2.0102,0;

Duplicates CHEMBL5194880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194880.sdf

Formula	C₁₂H₁₀N₄S
MW	242.3
InChIKey	GGKRGUDXLMNEAH-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.2251
PSA	92.93
MR	70.0164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.02914
PM7_Total_Energy_ev	-2529.24112
PM7_Electronic_Energy_ev	-15807.63362
PM7_Dipole_Debye	2.79803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	257.26
PM7_COSMO_Volue_cubic_ang	274.67
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.4365519225738947
OPENEYE_Name	7-isothiazol-4-yl-4-methyl-1,5-naphthyridin-2-amine
SMILES	c1c(cnc2c1nc(cc2C)N)c3cnsc3
Canonical_SMILES	Nc1cc(C)c2c(n1)cc(cn2)c1csnc1
InChI	1/C12H10N4S/c1-7-2-11(13)16-10-3-8(4-14-12(7)10)9-5-15-17-6-9/h2-6H,1H3,(H2,13,16)/f/h13H2
InChI_3D	1S/C12H10N4S/c1-7-2-11(13)16-10-3-8(4-14-12(7)10)9-5-15-17-6-9/h2-6H,1H3,(H2,13,16)
AuxInfo	1/1/N:12,2,1,3,4,5,8,6,7,9,11,10,16,13,14,15,17/F:m/rA:27nCCCCCCCCCCCCNNNNSHHHHHHHHHH/rB:;;;;d1s3;s4d5s6;d2;s1;s8d9;s2;s8;d3s10;d4;s9d11;s11;s5s14;s1;s2;s3;s4;s5;s12;s12;s12;s16;s16;/rC:2.6039,-1.5142,0;;3.4848,-.0075,0;4.4441,-2.5175,0;5.26,-1.1207,0;3.4805,-1.0162,0;4.3437,-1.5211,0;.8707,.5096,0;1.7371,-1.0089,0;1.7414,0,0;0,-1.0089,0;.8707,1.5096,0;2.6125,.5036,0;5.4224,-2.7323,0;.8707,-1.5082,0;-.8653,-1.5102,0;5.9287,-1.8647,0;2.6011,-2.0142,0;-.4338,.2487,0;3.9191,.2402,0;4.0707,-2.85,0;5.3658,-.632,0;.3707,1.5096,0;1.3707,1.5096,0;.8707,2.0096,0;-1.2987,-1.2608,0;-.8646,-2.0102,0;
Duplicates	CHEMBL5194880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194880.sdf