CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108628 (9246)

Formula C₁₃H₈BrNO₂S

MW 322.18

InChIKey QLIZWGWIQMJGMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

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 3.4

logP 3.66288

PSA 79.3

MR 74.55

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.35098

PM7_Total_Energy_ev -2879.00624

PM7_Electronic_Energy_ev -17272.94635

PM7_Dipole_Debye 6.57528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -2.035

PM7_COSMO_Area_square_ang 287.27

PM7_COSMO_Volue_cubic_ang 311.89

PM7_Electron_Affinity_ev 2.035

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -5.6655

PM7_Electronigativity_ev 5.6655

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 4.420588107698664

OPENEYE_Name 6-(4-bromophenyl)-4-methylsulfanyl-2-oxo-pyran-3-carbonitrile

SMILES C(#N)c1c(cc(oc1=O)c2ccc(cc2)Br)SC

Canonical_SMILES CSc1cc(oc(=O)c1C#N)c1ccc(cc1)Br

InChI 1/C13H8BrNO2S/c1-18-12-6-11(17-13(16)10(12)7-15)8-2-4-9(14)5-3-8/h2-6H,1H3

InChI_3D 1S/C13H8BrNO2S/c1-18-12-6-11(17-13(16)10(12)7-15)8-2-4-9(14)5-3-8/h2-6H,1H3

AuxInfo 1/0/N:13,2,3,4,5,8,1,6,7,9,10,11,12,18,14,15,16,17/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCCNOOSBrHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s1;s6d8;s8d9;s9;;t1;d12;s10s12;s11s13;s7;s2;s3;s4;s5;s8;s13;s13;s13;/rC:1.7328,-.0038,0;-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,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.866,-1.5,0;2.5981,-.505,0;1.735,2.0001,0;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;

Duplicates CHEMBL108628

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108628.sdf

Formula	C₁₃H₈BrNO₂S
MW	322.18
InChIKey	QLIZWGWIQMJGMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
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	3.4
logP	3.66288
PSA	79.3
MR	74.55
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.35098
PM7_Total_Energy_ev	-2879.00624
PM7_Electronic_Energy_ev	-17272.94635
PM7_Dipole_Debye	6.57528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-2.035
PM7_COSMO_Area_square_ang	287.27
PM7_COSMO_Volue_cubic_ang	311.89
PM7_Electron_Affinity_ev	2.035
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-5.6655
PM7_Electronigativity_ev	5.6655
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	4.420588107698664
OPENEYE_Name	6-(4-bromophenyl)-4-methylsulfanyl-2-oxo-pyran-3-carbonitrile
SMILES	C(#N)c1c(cc(oc1=O)c2ccc(cc2)Br)SC
Canonical_SMILES	CSc1cc(oc(=O)c1C#N)c1ccc(cc1)Br
InChI	1/C13H8BrNO2S/c1-18-12-6-11(17-13(16)10(12)7-15)8-2-4-9(14)5-3-8/h2-6H,1H3
InChI_3D	1S/C13H8BrNO2S/c1-18-12-6-11(17-13(16)10(12)7-15)8-2-4-9(14)5-3-8/h2-6H,1H3
AuxInfo	1/0/N:13,2,3,4,5,8,1,6,7,9,10,11,12,18,14,15,16,17/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCCNOOSBrHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s1;s6d8;s8d9;s9;;t1;d12;s10s12;s11s13;s7;s2;s3;s4;s5;s8;s13;s13;s13;/rC:1.7328,-.0038,0;-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,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.866,-1.5,0;2.5981,-.505,0;1.735,2.0001,0;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;
Duplicates	CHEMBL108628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108628.sdf