CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185994 (2527813)

Formula C₉H₉NO₂S

MW 195.24

InChIKey JAZVDSUGBQYERM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

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 2.23

logP 1.6912

PSA 67.43

MR 50.9425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.91329

PM7_Total_Energy_ev -2178.75299

PM7_Electronic_Energy_ev -11075.66595

PM7_Dipole_Debye 3.52751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 235.04

PM7_COSMO_Volue_cubic_ang 228.94

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 3.5297548208546603

OPENEYE_Name ethyl 2-prop-1-ynylthiazole-4-carboxylate

SMILES C(#CC)c1nc(cs1)C(=O)OCC

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

InChI 1/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3

InChI_3D 1S/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3

AuxInfo 1/0/N:7,8,2,9,1,3,5,4,6,10,11,12,13/rA:22nCCCCCCCCCNOOSHHHHHHHHH/rB:t1;;s1;d3;s5;s2;;s8;d4s5;d6;s6s9;s3s4;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:2.2646,1.2597,0;3.216,1.5674,0;-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;4.1675,1.8752,0;-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;-.7821,1.1062,0;4.0136,2.3509,0;4.3214,1.3994,0;4.6432,2.029,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;-1.1763,-2.2361,0;-.3681,-2.825,0;

Duplicates CHEMBL5185994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185994.sdf

Formula	C₉H₉NO₂S
MW	195.24
InChIKey	JAZVDSUGBQYERM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
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	2.23
logP	1.6912
PSA	67.43
MR	50.9425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.91329
PM7_Total_Energy_ev	-2178.75299
PM7_Electronic_Energy_ev	-11075.66595
PM7_Dipole_Debye	3.52751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	235.04
PM7_COSMO_Volue_cubic_ang	228.94
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	3.5297548208546603
OPENEYE_Name	ethyl 2-prop-1-ynylthiazole-4-carboxylate
SMILES	C(#CC)c1nc(cs1)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1csc(n1)C#CC
InChI	1/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3
InChI_3D	1S/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3
AuxInfo	1/0/N:7,8,2,9,1,3,5,4,6,10,11,12,13/rA:22nCCCCCCCCCNOOSHHHHHHHHH/rB:t1;;s1;d3;s5;s2;;s8;d4s5;d6;s6s9;s3s4;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:2.2646,1.2597,0;3.216,1.5674,0;-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;4.1675,1.8752,0;-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;-.7821,1.1062,0;4.0136,2.3509,0;4.3214,1.3994,0;4.6432,2.029,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;-1.1763,-2.2361,0;-.3681,-2.825,0;
Duplicates	CHEMBL5185994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185994.sdf