CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185712 (2527509)

Formula C₁₀H₁₁N₃O₂S₂

MW 269.34

InChIKey KQAFGLWGGFEULK-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 3.5695

PSA 121.7

MR 68.5981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.42384

PM7_Total_Energy_ev -2878.79905

PM7_Electronic_Energy_ev -18219.71709

PM7_Dipole_Debye 9.33025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 257.28

PM7_COSMO_Volue_cubic_ang 291.6

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.2647270297785695

OPENEYE_Name 4-amino-~{N}-(5-methylthiazol-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ncc(s2)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ncc(s1)C

InChI 1/C10H11N3O2S2/c1-7-6-12-10(16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H

InChI_3D 1S/C10H11N3O2S2/c1-7-6-12-10(16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

AuxInfo 1/1/N:10,1,2,3,4,5,8,6,7,9,12,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;s5d9;s6;s9;;;s8s9;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;s13;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;3.1036,5.1813,0;2.683,3.2154,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;

Duplicates CHEMBL5185712

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185712.sdf

Formula	C₁₀H₁₁N₃O₂S₂
MW	269.34
InChIKey	KQAFGLWGGFEULK-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	3.5695
PSA	121.7
MR	68.5981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.42384
PM7_Total_Energy_ev	-2878.79905
PM7_Electronic_Energy_ev	-18219.71709
PM7_Dipole_Debye	9.33025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	257.28
PM7_COSMO_Volue_cubic_ang	291.6
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.2647270297785695
OPENEYE_Name	4-amino-~{N}-(5-methylthiazol-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ncc(s2)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ncc(s1)C
InChI	1/C10H11N3O2S2/c1-7-6-12-10(16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H
InChI_3D	1S/C10H11N3O2S2/c1-7-6-12-10(16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
AuxInfo	1/1/N:10,1,2,3,4,5,8,6,7,9,12,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;s5d9;s6;s9;;;s8s9;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;s13;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;3.1036,5.1813,0;2.683,3.2154,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;
Duplicates	CHEMBL5185712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185712.sdf