CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196266 (2539032)

Formula C₁₆H₁₄N₄O₄S

MW 358.37

InChIKey FNQHECMQIIWOBZ-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.8635

PSA 136.56

MR 90.4771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.03842

PM7_Total_Energy_ev -4255.06892

PM7_Electronic_Energy_ev -29024.32454

PM7_Dipole_Debye 4.30013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 359.47

PM7_COSMO_Volue_cubic_ang 386.67

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.912317942392319

OPENEYE_Name ~{N}-[3-[5-(4-sulfamoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)c2nc(on2)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES CC(=O)Nc1cccc(c1)c1noc(n1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C16H14N4O4S/c1-10(21)18-13-4-2-3-12(9-13)15-19-16(24-20-15)11-5-7-14(8-6-11)25(17,22)23/h2-9H,1H3,(H,18,21)(H2,17,22,23)/f/h18H,17H2

InChI_3D 1S/C16H14N4O4S/c1-10(21)18-13-4-2-3-12(9-13)15-19-16(24-20-15)11-5-7-14(8-6-11)25(17,22)23/h2-9H,1H3,(H,18,21)(H2,17,22,23)

AuxInfo 1/1/N:16,1,2,5,3,4,6,7,8,15,9,10,11,12,13,14,19,20,17,18,21,22,23,24,25/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s10;s9;;s15;s13d14;d13;;s11s15;d15;;;s14s18;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s19;s20;/rC:2.172,-1.515,0;1.5816,-.7078,0;-3.0001,.5888,0;-2.4647,2.2391,0;1.7634,-2.4334,0;-3.9563,.899,0;-3.4208,2.5493,0;.1782,-1.7281,0;-2.2592,1.2604,0;.5868,-.8097,0;.7644,-2.5446,0;-4.1714,1.8809,0;;-1.308,.9518,0;.641,-4.9524,0;1.6355,-4.8476,0;-1.0015,0,0;.3118,.9518,0;-6.0738,2.4981,0;.053,-4.1435,0;.2345,-5.866,0;-5.4313,1.2383,0;-4.814,3.1407,0;-.5007,1.5426,0;-5.1226,2.1895,0;2.6692,-1.4619,0;1.7849,-.251,0;-2.8953,.0999,0;-2.0927,2.5733,0;2.0585,-2.837,0;-4.3267,.5632,0;-3.5235,3.0387,0;-.3192,-1.779,0;1.6878,-5.3449,0;1.5831,-4.3504,0;2.1327,-4.7952,0;-6.178,2.9872,0;-6.4452,2.1634,0;-.4443,-4.1959,0;

Duplicates CHEMBL5196266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196266.sdf

Formula	C₁₆H₁₄N₄O₄S
MW	358.37
InChIKey	FNQHECMQIIWOBZ-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.8635
PSA	136.56
MR	90.4771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.03842
PM7_Total_Energy_ev	-4255.06892
PM7_Electronic_Energy_ev	-29024.32454
PM7_Dipole_Debye	4.30013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	359.47
PM7_COSMO_Volue_cubic_ang	386.67
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.912317942392319
OPENEYE_Name	~{N}-[3-[5-(4-sulfamoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)c2nc(on2)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	CC(=O)Nc1cccc(c1)c1noc(n1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C16H14N4O4S/c1-10(21)18-13-4-2-3-12(9-13)15-19-16(24-20-15)11-5-7-14(8-6-11)25(17,22)23/h2-9H,1H3,(H,18,21)(H2,17,22,23)/f/h18H,17H2
InChI_3D	1S/C16H14N4O4S/c1-10(21)18-13-4-2-3-12(9-13)15-19-16(24-20-15)11-5-7-14(8-6-11)25(17,22)23/h2-9H,1H3,(H,18,21)(H2,17,22,23)
AuxInfo	1/1/N:16,1,2,5,3,4,6,7,8,15,9,10,11,12,13,14,19,20,17,18,21,22,23,24,25/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s10;s9;;s15;s13d14;d13;;s11s15;d15;;;s14s18;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s19;s20;/rC:2.172,-1.515,0;1.5816,-.7078,0;-3.0001,.5888,0;-2.4647,2.2391,0;1.7634,-2.4334,0;-3.9563,.899,0;-3.4208,2.5493,0;.1782,-1.7281,0;-2.2592,1.2604,0;.5868,-.8097,0;.7644,-2.5446,0;-4.1714,1.8809,0;;-1.308,.9518,0;.641,-4.9524,0;1.6355,-4.8476,0;-1.0015,0,0;.3118,.9518,0;-6.0738,2.4981,0;.053,-4.1435,0;.2345,-5.866,0;-5.4313,1.2383,0;-4.814,3.1407,0;-.5007,1.5426,0;-5.1226,2.1895,0;2.6692,-1.4619,0;1.7849,-.251,0;-2.8953,.0999,0;-2.0927,2.5733,0;2.0585,-2.837,0;-4.3267,.5632,0;-3.5235,3.0387,0;-.3192,-1.779,0;1.6878,-5.3449,0;1.5831,-4.3504,0;2.1327,-4.7952,0;-6.178,2.9872,0;-6.4452,2.1634,0;-.4443,-4.1959,0;
Duplicates	CHEMBL5196266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196266.sdf