CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196009 (2538766)

Formula C₁₄H₁₁NO₂S

MW 257.31

InChIKey IXURAOOOHRIBKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.7196

PSA 67.43

MR 70.6225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.35076

PM7_Total_Energy_ev -2819.40456

PM7_Electronic_Energy_ev -16438.19191

PM7_Dipole_Debye 3.13836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 297.64

PM7_COSMO_Volue_cubic_ang 298.64

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.6386260688907623

OPENEYE_Name ethyl 2-(2-phenylethynyl)thiazole-4-carboxylate

SMILES C(#Cc1nc(cs1)C(=O)OCC)c2ccccc2

Canonical_SMILES CCOC(=O)c1csc(n1)C#Cc1ccccc1

InChI 1/C14H11NO2S/c1-2-17-14(16)12-10-18-13(15-12)9-8-11-6-4-3-5-7-11/h3-7,10H,2H2,1H3

InChI_3D 1S/C14H11NO2S/c1-2-17-14(16)12-10-18-13(15-12)9-8-11-6-4-3-5-7-11/h3-7,10H,2H2,1H3

AuxInfo 1/0/N:13,14,3,4,5,6,7,1,2,8,9,11,10,12,15,16,17,18/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCCCNOOSHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d6s7;s2;d8;s11;;s13;d10s11;d12;s12s14;s8s10;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;/rC:3.216,1.5674,0;2.2646,1.2597,0;6.0803,2.4939,0;5.8739,1.5154,0;5.34,3.1662,0;4.9175,1.206,0;4.3836,2.8568,0;-.3065,.9519,0;4.1675,1.8752,0;1.3131,.9519,0;;-.5889,-.8082,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;6.5561,2.6477,0;6.2456,1.1808,0;5.4453,3.6549,0;4.8144,.7168,0;4.0134,3.193,0;-.7821,1.1062,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;-1.1763,-2.2361,0;-.3681,-2.825,0;

Duplicates CHEMBL5196009

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196009.sdf

Formula	C₁₄H₁₁NO₂S
MW	257.31
InChIKey	IXURAOOOHRIBKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.7196
PSA	67.43
MR	70.6225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.35076
PM7_Total_Energy_ev	-2819.40456
PM7_Electronic_Energy_ev	-16438.19191
PM7_Dipole_Debye	3.13836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	297.64
PM7_COSMO_Volue_cubic_ang	298.64
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.6386260688907623
OPENEYE_Name	ethyl 2-(2-phenylethynyl)thiazole-4-carboxylate
SMILES	C(#Cc1nc(cs1)C(=O)OCC)c2ccccc2
Canonical_SMILES	CCOC(=O)c1csc(n1)C#Cc1ccccc1
InChI	1/C14H11NO2S/c1-2-17-14(16)12-10-18-13(15-12)9-8-11-6-4-3-5-7-11/h3-7,10H,2H2,1H3
InChI_3D	1S/C14H11NO2S/c1-2-17-14(16)12-10-18-13(15-12)9-8-11-6-4-3-5-7-11/h3-7,10H,2H2,1H3
AuxInfo	1/0/N:13,14,3,4,5,6,7,1,2,8,9,11,10,12,15,16,17,18/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCCCNOOSHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d6s7;s2;d8;s11;;s13;d10s11;d12;s12s14;s8s10;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;/rC:3.216,1.5674,0;2.2646,1.2597,0;6.0803,2.4939,0;5.8739,1.5154,0;5.34,3.1662,0;4.9175,1.206,0;4.3836,2.8568,0;-.3065,.9519,0;4.1675,1.8752,0;1.3131,.9519,0;;-.5889,-.8082,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;6.5561,2.6477,0;6.2456,1.1808,0;5.4453,3.6549,0;4.8144,.7168,0;4.0134,3.193,0;-.7821,1.1062,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;-1.1763,-2.2361,0;-.3681,-2.825,0;
Duplicates	CHEMBL5196009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196009.sdf