CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185078 (2526834)

Formula C₁₁H₁₀N₂O₂S

MW 234.27

InChIKey QVXUTHMJYRUHJT-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.5213

PSA 93.45

MR 61.1879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.58563

PM7_Total_Energy_ev -2625.04124

PM7_Electronic_Energy_ev -14828.98441

PM7_Dipole_Debye 5.7448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 255.48

PM7_COSMO_Volue_cubic_ang 263.95

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 3.390339779005525

OPENEYE_Name 4-(thiazol-5-ylmethoxy)benzamide

SMILES c1cc(ccc1C(=O)N)OCc2cncs2

Canonical_SMILES NC(=O)c1ccc(cc1)OCc1cncs1

InChI 1/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)

AuxInfo 1/1/N:1,2,3,4,5,11,6,7,8,9,10,13,12,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s5d6;s10;d10;s8s11;s6s9;s1;s2;s3;s4;s5;s6;s11;s11;s13;s13;/rC:-1.8838,4.2077,0;-3.5807,3.8463,0;-1.6744,3.2245,0;-3.3714,2.8631,0;;1.3131,.9519,0;-2.8359,4.5136,0;-2.4171,2.5473,0;-.3065,.9519,0;-3.0442,5.4916,0;-1.2577,1.2606,0;1.0014,0,0;-3.9953,5.8003,0;-2.3013,6.1611,0;-2.2089,1.5692,0;.5007,1.5426,0;-1.5128,4.5429,0;-4.0561,4.0013,0;-1.1984,3.0716,0;-3.7438,2.5295,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.3668,5.4656,0;-4.0995,6.2893,0;

Duplicates CHEMBL5185078

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185078.sdf

Formula	C₁₁H₁₀N₂O₂S
MW	234.27
InChIKey	QVXUTHMJYRUHJT-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.5213
PSA	93.45
MR	61.1879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.58563
PM7_Total_Energy_ev	-2625.04124
PM7_Electronic_Energy_ev	-14828.98441
PM7_Dipole_Debye	5.7448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	255.48
PM7_COSMO_Volue_cubic_ang	263.95
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	3.390339779005525
OPENEYE_Name	4-(thiazol-5-ylmethoxy)benzamide
SMILES	c1cc(ccc1C(=O)N)OCc2cncs2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCc1cncs1
InChI	1/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)
AuxInfo	1/1/N:1,2,3,4,5,11,6,7,8,9,10,13,12,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s5d6;s10;d10;s8s11;s6s9;s1;s2;s3;s4;s5;s6;s11;s11;s13;s13;/rC:-1.8838,4.2077,0;-3.5807,3.8463,0;-1.6744,3.2245,0;-3.3714,2.8631,0;;1.3131,.9519,0;-2.8359,4.5136,0;-2.4171,2.5473,0;-.3065,.9519,0;-3.0442,5.4916,0;-1.2577,1.2606,0;1.0014,0,0;-3.9953,5.8003,0;-2.3013,6.1611,0;-2.2089,1.5692,0;.5007,1.5426,0;-1.5128,4.5429,0;-4.0561,4.0013,0;-1.1984,3.0716,0;-3.7438,2.5295,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.3668,5.4656,0;-4.0995,6.2893,0;
Duplicates	CHEMBL5185078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185078.sdf