CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186166 (2527991)

Formula C₁₆H₁₄N₄O₃S

MW 342.37

InChIKey BPCXDDJDMAZHHQ-JLADSMLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.8233

PSA 131.59

MR 94.6771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.19232

PM7_Total_Energy_ev -3961.46327

PM7_Electronic_Energy_ev -26594.54769

PM7_Dipole_Debye 8.89184

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 351.27

PM7_COSMO_Volue_cubic_ang 372.48

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 3.2849153586672175

OPENEYE_Name ~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]acetamide

SMILES c1cc(cc2c1nc(s2)NC(=O)Nc3ccc(cc3)NC(=O)C)O

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)C

InChI 1/C16H14N4O3S/c1-9(21)17-10-2-4-11(5-3-10)18-15(23)20-16-19-13-7-6-12(22)8-14(13)24-16/h2-8,22H,1H3,(H,17,21)(H2,18,19,20,23)/f/h17-18,20H

InChI_3D 1S/C16H14N4O3S/c1-9(21)17-10-2-4-11(5-3-10)18-15(23)20-16-19-13-7-6-12(22)8-14(13)24-16/h2-8,22H,1H3,(H,17,21)(H2,18,19,20,23)

AuxInfo 1/1/N:16,2,3,4,5,6,1,7,14,9,10,11,8,12,15,13,18,19,17,20,21,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;;;s14;s8d13;s9s14;s10s15;s13s15;d14;d15;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;s20;s23;/rC:.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;.868,1.5138,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.6657,6.3572,0;4.7857,1.3684,0;6.6657,6.3572,0;2.6938,-.3125,0;8.1657,5.4912,0;5.7857,1.3685,0;4.2858,.5024,0;8.1656,7.2233,0;4.2857,2.2344,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;.868,2.0138,0;6.6656,6.8572,0;6.6657,5.8572,0;6.1657,6.3571,0;8.6657,5.4913,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5186166

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186166.sdf

Formula	C₁₆H₁₄N₄O₃S
MW	342.37
InChIKey	BPCXDDJDMAZHHQ-JLADSMLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.8233
PSA	131.59
MR	94.6771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.19232
PM7_Total_Energy_ev	-3961.46327
PM7_Electronic_Energy_ev	-26594.54769
PM7_Dipole_Debye	8.89184
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	351.27
PM7_COSMO_Volue_cubic_ang	372.48
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	3.2849153586672175
OPENEYE_Name	~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]acetamide
SMILES	c1cc(cc2c1nc(s2)NC(=O)Nc3ccc(cc3)NC(=O)C)O
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)C
InChI	1/C16H14N4O3S/c1-9(21)17-10-2-4-11(5-3-10)18-15(23)20-16-19-13-7-6-12(22)8-14(13)24-16/h2-8,22H,1H3,(H,17,21)(H2,18,19,20,23)/f/h17-18,20H
InChI_3D	1S/C16H14N4O3S/c1-9(21)17-10-2-4-11(5-3-10)18-15(23)20-16-19-13-7-6-12(22)8-14(13)24-16/h2-8,22H,1H3,(H,17,21)(H2,18,19,20,23)
AuxInfo	1/1/N:16,2,3,4,5,6,1,7,14,9,10,11,8,12,15,13,18,19,17,20,21,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;;;s14;s8d13;s9s14;s10s15;s13s15;d14;d15;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;s20;s23;/rC:.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;.868,1.5138,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.6657,6.3572,0;4.7857,1.3684,0;6.6657,6.3572,0;2.6938,-.3125,0;8.1657,5.4912,0;5.7857,1.3685,0;4.2858,.5024,0;8.1656,7.2233,0;4.2857,2.2344,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;.868,2.0138,0;6.6656,6.8572,0;6.6657,5.8572,0;6.1657,6.3571,0;8.6657,5.4913,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5186166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186166.sdf