CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106926 (7351)

Formula C₁₁H₈BrNO₂S

MW 298.15

InChIKey TWNPFSWAUVHBDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

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 2.44

logP 3.1862

PSA 68.4

MR 67.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.80485

PM7_Total_Energy_ev -2633.71225

PM7_Electronic_Energy_ev -15206.59721

PM7_Dipole_Debye 3.87278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 257.39

PM7_COSMO_Volue_cubic_ang 277.86

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -5.406

PM7_Electronigativity_ev 5.406

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 3.98375627044711

OPENEYE_Name 3-bromo-4-methylsulfanyl-6-(4-pyridyl)pyran-2-one

SMILES c1cnccc1c2cc(c(c(=O)o2)Br)SC

Canonical_SMILES CSc1cc(oc(=O)c1Br)c1ccncc1

InChI 1/C11H8BrNO2S/c1-16-9-6-8(15-11(14)10(9)12)7-2-4-13-5-3-7/h2-6H,1H3

InChI_3D 1S/C11H8BrNO2S/c1-16-9-6-8(15-11(14)10(9)12)7-2-4-13-5-3-7/h2-6H,1H3

AuxInfo 1/0/N:11,1,2,3,4,6,5,7,8,9,10,16,12,13,14,15/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCNOOSBrHHHHHHHH/rB:;d1;s2;s1d2;;s5d6;s6;d8;s9;;s3d4;d10;s7s10;s8s11;s9;s1;s2;s3;s4;s6;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.872,-1.5,0;0,-1,0;-.8721,-2.5001,0;-.0089,-3.0051,0;.8631,-2.5051,0;-2.3931,-4.3706,0;0,2.0104,0;1.7261,-3.0102,0;.872,-1.5,0;-2.3902,-3.3706,0;-.0133,-4.0051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-1.2494,0;-1.8931,-4.3721,0;-2.8931,-4.3691,0;-2.3946,-4.8706,0;

Duplicates CHEMBL106926

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106926.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106926.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106926.sdf

Formula	C₁₁H₈BrNO₂S
MW	298.15
InChIKey	TWNPFSWAUVHBDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
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	2.44
logP	3.1862
PSA	68.4
MR	67.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.80485
PM7_Total_Energy_ev	-2633.71225
PM7_Electronic_Energy_ev	-15206.59721
PM7_Dipole_Debye	3.87278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	257.39
PM7_COSMO_Volue_cubic_ang	277.86
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-5.406
PM7_Electronigativity_ev	5.406
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	3.98375627044711
OPENEYE_Name	3-bromo-4-methylsulfanyl-6-(4-pyridyl)pyran-2-one
SMILES	c1cnccc1c2cc(c(c(=O)o2)Br)SC
Canonical_SMILES	CSc1cc(oc(=O)c1Br)c1ccncc1
InChI	1/C11H8BrNO2S/c1-16-9-6-8(15-11(14)10(9)12)7-2-4-13-5-3-7/h2-6H,1H3
InChI_3D	1S/C11H8BrNO2S/c1-16-9-6-8(15-11(14)10(9)12)7-2-4-13-5-3-7/h2-6H,1H3
AuxInfo	1/0/N:11,1,2,3,4,6,5,7,8,9,10,16,12,13,14,15/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCNOOSBrHHHHHHHH/rB:;d1;s2;s1d2;;s5d6;s6;d8;s9;;s3d4;d10;s7s10;s8s11;s9;s1;s2;s3;s4;s6;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.872,-1.5,0;0,-1,0;-.8721,-2.5001,0;-.0089,-3.0051,0;.8631,-2.5051,0;-2.3931,-4.3706,0;0,2.0104,0;1.7261,-3.0102,0;.872,-1.5,0;-2.3902,-3.3706,0;-.0133,-4.0051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-1.2494,0;-1.8931,-4.3721,0;-2.8931,-4.3691,0;-2.3946,-4.8706,0;
Duplicates	CHEMBL106926
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106926.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106926.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106926.sdf