CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106814 (7227)

Formula C₁₃H₁₀ClNO₃S

MW 295.74

InChIKey ICJVBFQOJFMYIF-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

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 2.54

logP 3.4813

PSA 98.6

MR 75.2399

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.93805

PM7_Total_Energy_ev -3246.97793

PM7_Electronic_Energy_ev -20194.83534

PM7_Dipole_Debye 3.10054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -1.791

PM7_COSMO_Area_square_ang 289.02

PM7_COSMO_Volue_cubic_ang 315.3

PM7_Electron_Affinity_ev 1.791

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 3.994448523085747

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

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

Canonical_SMILES CSc1cc(oc(=O)c1C(=O)N)c1ccc(cc1)Cl

InChI 1/C13H10ClNO3S/c1-19-10-6-9(7-2-4-8(14)5-3-7)18-13(17)11(10)12(15)16/h2-6H,1H3,(H2,15,16)/f/h15H2

InChI_3D 1S/C13H10ClNO3S/c1-19-10-6-9(7-2-4-8(14)5-3-7)18-13(17)11(10)12(15)16/h2-6H,1H3,(H2,15,16)

AuxInfo 1/1/N:13,1,2,3,4,7,5,6,8,10,9,12,11,19,14,16,15,17,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOOSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s7d9;s9;s9;;s12;d11;d12;s8s11;s10s13;s6;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;/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;.866,-1.5,0;3.2485,.119,0;1.735,2.0001,0;2.3803,-1.3797,0;0,2.0104,0;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;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;3.2492,.619,0;3.6812,-.1316,0;

Duplicates CHEMBL106814

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106814.sdf

Formula	C₁₃H₁₀ClNO₃S
MW	295.74
InChIKey	ICJVBFQOJFMYIF-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
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	2.54
logP	3.4813
PSA	98.6
MR	75.2399
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.93805
PM7_Total_Energy_ev	-3246.97793
PM7_Electronic_Energy_ev	-20194.83534
PM7_Dipole_Debye	3.10054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-1.791
PM7_COSMO_Area_square_ang	289.02
PM7_COSMO_Volue_cubic_ang	315.3
PM7_Electron_Affinity_ev	1.791
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	3.994448523085747
OPENEYE_Name	6-(4-chlorophenyl)-4-methylsulfanyl-2-oxo-pyran-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(c(=O)o2)C(=O)N)SC)Cl
Canonical_SMILES	CSc1cc(oc(=O)c1C(=O)N)c1ccc(cc1)Cl
InChI	1/C13H10ClNO3S/c1-19-10-6-9(7-2-4-8(14)5-3-7)18-13(17)11(10)12(15)16/h2-6H,1H3,(H2,15,16)/f/h15H2
InChI_3D	1S/C13H10ClNO3S/c1-19-10-6-9(7-2-4-8(14)5-3-7)18-13(17)11(10)12(15)16/h2-6H,1H3,(H2,15,16)
AuxInfo	1/1/N:13,1,2,3,4,7,5,6,8,10,9,12,11,19,14,16,15,17,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOOSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s7d9;s9;s9;;s12;d11;d12;s8s11;s10s13;s6;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;/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;.866,-1.5,0;3.2485,.119,0;1.735,2.0001,0;2.3803,-1.3797,0;0,2.0104,0;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;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;3.2492,.619,0;3.6812,-.1316,0;
Duplicates	CHEMBL106814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106814.sdf