CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108169 (8735)

Formula C₁₆H₁₂BrNO₄S

MW 394.24

InChIKey GDSRMFZLQGWAEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.83958

PSA 105.6

MR 90.6365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.06386

PM7_Total_Energy_ev -3892.24873

PM7_Electronic_Energy_ev -27096.75893

PM7_Dipole_Debye 3.65573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.906

PM7_COSMO_Area_square_ang 345.08

PM7_COSMO_Volue_cubic_ang 392.68

PM7_Electron_Affinity_ev 1.906

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.5795

PM7_Electronigativity_ev 5.5795

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 4.237215223900912

OPENEYE_Name ethyl 6-(4-bromophenyl)-5-cyano-4-methylsulfanyl-2-oxo-pyran-3-carboxylate

SMILES C(#N)c1c(oc(=O)c(c1SC)C(=O)OCC)c2ccc(cc2)Br

Canonical_SMILES CCOC(=O)c1c(=O)oc(c(c1SC)C#N)c1ccc(cc1)Br

InChI 1/C16H12BrNO4S/c1-3-21-15(19)12-14(23-2)11(8-18)13(22-16(12)20)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3

InChI_3D 1S/C16H12BrNO4S/c1-3-21-15(19)12-14(23-2)11(8-18)13(22-16(12)20)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3

AuxInfo 1/0/N:14,15,16,2,3,4,5,1,6,7,8,10,9,11,13,12,23,17,19,18,21,20,22/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;s6d8;;s8d10;s10;s10;;;s14;t1;d12;d13;s9s12;s13s16;s11s15;s7;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;/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;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;4.9791,-.8835,0;.866,-1.5,0;4.1138,-.3822,0;-2.5981,-.505,0;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;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 CHEMBL108169

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108169.sdf

Formula	C₁₆H₁₂BrNO₄S
MW	394.24
InChIKey	GDSRMFZLQGWAEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.83958
PSA	105.6
MR	90.6365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.06386
PM7_Total_Energy_ev	-3892.24873
PM7_Electronic_Energy_ev	-27096.75893
PM7_Dipole_Debye	3.65573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.906
PM7_COSMO_Area_square_ang	345.08
PM7_COSMO_Volue_cubic_ang	392.68
PM7_Electron_Affinity_ev	1.906
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.5795
PM7_Electronigativity_ev	5.5795
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	4.237215223900912
OPENEYE_Name	ethyl 6-(4-bromophenyl)-5-cyano-4-methylsulfanyl-2-oxo-pyran-3-carboxylate
SMILES	C(#N)c1c(oc(=O)c(c1SC)C(=O)OCC)c2ccc(cc2)Br
Canonical_SMILES	CCOC(=O)c1c(=O)oc(c(c1SC)C#N)c1ccc(cc1)Br
InChI	1/C16H12BrNO4S/c1-3-21-15(19)12-14(23-2)11(8-18)13(22-16(12)20)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3
InChI_3D	1S/C16H12BrNO4S/c1-3-21-15(19)12-14(23-2)11(8-18)13(22-16(12)20)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3
AuxInfo	1/0/N:14,15,16,2,3,4,5,1,6,7,8,10,9,11,13,12,23,17,19,18,21,20,22/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;s6d8;;s8d10;s10;s10;;;s14;t1;d12;d13;s9s12;s13s16;s11s15;s7;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;/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;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;4.9791,-.8835,0;.866,-1.5,0;4.1138,-.3822,0;-2.5981,-.505,0;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;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	CHEMBL108169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108169.sdf