CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108909 (9535)

Formula C₁₅H₁₃ClO₄S

MW 324.78

InChIKey VNNWVJXSFIOODI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.8588

PSA 81.81

MR 83.2315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.42308

PM7_Total_Energy_ev -3642.01062

PM7_Electronic_Energy_ev -24108.07632

PM7_Dipole_Debye 5.26453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 324.68

PM7_COSMO_Volue_cubic_ang 359.16

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.955431971869083

OPENEYE_Name ethyl 6-(4-chlorophenyl)-4-methylsulfanyl-2-oxo-pyran-3-carboxylate

SMILES c1cc(ccc1c2cc(c(c(=O)o2)C(=O)OCC)SC)Cl

Canonical_SMILES CCOC(=O)c1c(SC)cc(oc1=O)c1ccc(cc1)Cl

InChI 1/C15H13ClO4S/c1-3-19-14(17)13-12(21-2)8-11(20-15(13)18)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3

InChI_3D 1S/C15H13ClO4S/c1-3-19-14(17)13-12(21-2)8-11(20-15(13)18)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,7,5,6,8,10,9,12,11,21,17,16,19,18,20/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCCOOOOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s7d9;s9;s9;;;s13;d11;d12;s8s11;s12s15;s10s14;s6;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-3.479,3.0002,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;4.9791,-.8835,0;.866,-1.5,0;4.1138,-.3822,0;1.735,2.0001,0;2.3803,-1.3797,0;0,2.0104,0;3.2485,.119,0;0,-1,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;4.3645,.0504,0;3.8632,-.8149,0;

Duplicates CHEMBL108909

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108909.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108909.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108909.sdf

Formula	C₁₅H₁₃ClO₄S
MW	324.78
InChIKey	VNNWVJXSFIOODI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.8588
PSA	81.81
MR	83.2315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.42308
PM7_Total_Energy_ev	-3642.01062
PM7_Electronic_Energy_ev	-24108.07632
PM7_Dipole_Debye	5.26453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	324.68
PM7_COSMO_Volue_cubic_ang	359.16
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.955431971869083
OPENEYE_Name	ethyl 6-(4-chlorophenyl)-4-methylsulfanyl-2-oxo-pyran-3-carboxylate
SMILES	c1cc(ccc1c2cc(c(c(=O)o2)C(=O)OCC)SC)Cl
Canonical_SMILES	CCOC(=O)c1c(SC)cc(oc1=O)c1ccc(cc1)Cl
InChI	1/C15H13ClO4S/c1-3-19-14(17)13-12(21-2)8-11(20-15(13)18)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3
InChI_3D	1S/C15H13ClO4S/c1-3-19-14(17)13-12(21-2)8-11(20-15(13)18)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,7,5,6,8,10,9,12,11,21,17,16,19,18,20/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCCOOOOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s7d9;s9;s9;;;s13;d11;d12;s8s11;s12s15;s10s14;s6;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-3.479,3.0002,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;4.9791,-.8835,0;.866,-1.5,0;4.1138,-.3822,0;1.735,2.0001,0;2.3803,-1.3797,0;0,2.0104,0;3.2485,.119,0;0,-1,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;4.3645,.0504,0;3.8632,-.8149,0;
Duplicates	CHEMBL108909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108909.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108909.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108909.sdf