CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198223 (2541145)

Formula C₁₃H₁₅N₃O₅S₂

MW 357.4

InChIKey AKCZUFCLWGYEFY-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 3.1914

PSA 157.23

MR 84.6306

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.70524

PM7_Total_Energy_ev -4186.49428

PM7_Electronic_Energy_ev -28444.76821

PM7_Dipole_Debye 2.94989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 354.64

PM7_COSMO_Volue_cubic_ang 389.33

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 3.5356399258670903

OPENEYE_Name 2-methoxyethyl 2-(4-sulfamoylanilino)thiazole-4-carboxylate

SMILES c1cc(ccc1Nc2nc(cs2)C(=O)OCCOC)S(=O)(=O)N

Canonical_SMILES COCCOC(=O)c1csc(n1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C13H15N3O5S2/c1-20-6-7-21-12(17)11-8-22-13(16-11)15-9-2-4-10(5-3-9)23(14,18)19/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,14,18,19)/f/h15H,14H2

InChI_3D 1S/C13H15N3O5S2/c1-20-6-7-21-12(17)11-8-22-13(16-11)15-9-2-4-10(5-3-9)23(14,18)19/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,14,18,19)

AuxInfo 1/1/N:11,1,2,3,4,13,12,5,6,7,8,10,9,15,16,14,17,18,19,21,20,22,23/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;s12;s8d9;;s6s9;d10;;;s10s12;s11s13;s5s9;s7s15d18d19;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;s15;s16;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;-.3065,.9519,0;3.0068,.5895,0;4.4991,-.7577,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.5388,-4.9553,0;-.7722,-2.5306,0;-1.3611,-3.3388,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;-1.5832,-.7024,0;5.9114,-.6855,0;4.5712,-2.17,0;-.1833,-1.7223,0;-1.9499,-4.147,0;.5007,1.5426,0;5.2413,-1.4278,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;-.7821,1.1062,0;-2.1347,-5.2497,0;-2.9429,-4.6608,0;-2.8332,-5.3594,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;6.4593,-1.944,0;5.879,-2.5868,0;2.3692,1.7486,0;

Duplicates CHEMBL5198223

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198223.sdf

Formula	C₁₃H₁₅N₃O₅S₂
MW	357.4
InChIKey	AKCZUFCLWGYEFY-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	3.1914
PSA	157.23
MR	84.6306
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.70524
PM7_Total_Energy_ev	-4186.49428
PM7_Electronic_Energy_ev	-28444.76821
PM7_Dipole_Debye	2.94989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	354.64
PM7_COSMO_Volue_cubic_ang	389.33
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	3.5356399258670903
OPENEYE_Name	2-methoxyethyl 2-(4-sulfamoylanilino)thiazole-4-carboxylate
SMILES	c1cc(ccc1Nc2nc(cs2)C(=O)OCCOC)S(=O)(=O)N
Canonical_SMILES	COCCOC(=O)c1csc(n1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C13H15N3O5S2/c1-20-6-7-21-12(17)11-8-22-13(16-11)15-9-2-4-10(5-3-9)23(14,18)19/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,14,18,19)/f/h15H,14H2
InChI_3D	1S/C13H15N3O5S2/c1-20-6-7-21-12(17)11-8-22-13(16-11)15-9-2-4-10(5-3-9)23(14,18)19/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,14,18,19)
AuxInfo	1/1/N:11,1,2,3,4,13,12,5,6,7,8,10,9,15,16,14,17,18,19,21,20,22,23/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;s12;s8d9;;s6s9;d10;;;s10s12;s11s13;s5s9;s7s15d18d19;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;s15;s16;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;-.3065,.9519,0;3.0068,.5895,0;4.4991,-.7577,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.5388,-4.9553,0;-.7722,-2.5306,0;-1.3611,-3.3388,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;-1.5832,-.7024,0;5.9114,-.6855,0;4.5712,-2.17,0;-.1833,-1.7223,0;-1.9499,-4.147,0;.5007,1.5426,0;5.2413,-1.4278,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;-.7821,1.1062,0;-2.1347,-5.2497,0;-2.9429,-4.6608,0;-2.8332,-5.3594,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;6.4593,-1.944,0;5.879,-2.5868,0;2.3692,1.7486,0;
Duplicates	CHEMBL5198223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198223.sdf