CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106668 (7059)

Formula C₁₆H₁₀Cl₂FNO₄S

MW 402.23

InChIKey DGXDZRHKQPPSGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.3075

PSA 110.77

MR 96.2659

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.45644

PM7_Total_Energy_ev -4643.7234

PM7_Electronic_Energy_ev -31035.47898

PM7_Dipole_Debye 0.48196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -1.748

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 402.52

PM7_Electron_Affinity_ev 1.748

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 3.909334340859432

OPENEYE_Name ethyl 3-amino-6-(2,4-dichloro-5-fluoro-phenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate

SMILES c1c(c(cc(c1F)Cl)Cl)c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2

Canonical_SMILES CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1cc(F)c(cc1Cl)Cl

InChI 1/C16H10Cl2FNO4S/c1-2-23-16(22)14-13(20)12-11(25-14)5-10(24-15(12)21)6-3-9(19)8(18)4-7(6)17/h3-5H,2,20H2,1H3

InChI_3D 1S/C16H10Cl2FNO4S/c1-2-23-16(22)14-13(20)12-11(25-14)5-10(24-15(12)21)6-3-9(19)8(18)4-7(6)17/h3-5H,2,20H2,1H3

AuxInfo 1/0/N:15,16,1,2,11,3,7,8,6,12,9,4,5,10,13,14,24,25,22,17,18,19,21,20,23/rA:35nCCCCCCCCCCCCCCCCNOOOOFSClClHHHHHHHHHH/rB:;d1;;s4;s1;d2s3;s2d6;d4;d5;s9;s3d11;s4;s10;;s15;s5;d13;d14;s12s13;s14s16;s6;s9s10;s7;s8;s1;s2;s11;s15;s15;s15;s16;s16;s17;s17;/rC:-1.7306,-.0076,0;-1.7395,1.9976,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-2.6026,.4925,0;-.8675,1.4975,0;-2.6115,1.4976,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;3.7856,2.0945,0;4.2857,1.2285,0;3.0028,-2.2695,0;.8674,-2.5037,0;4.7859,-1.3695,0;0,-1.0058,0;4.7857,.3625,0;-3.4657,-.0126,0;2.6938,.311,0;-.0022,1.9988,0;-3.4789,1.9951,0;-1.7284,-.5076,0;-1.7395,2.4976,0;.868,1.0079,0;3.3527,1.8445,0;4.2186,2.3445,0;3.5356,2.5275,0;4.7187,1.4785,0;3.8527,.9785,0;3.4918,-2.3735,0;2.6682,-2.641,0;

Duplicates CHEMBL106668

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106668.sdf

Formula	C₁₆H₁₀Cl₂FNO₄S
MW	402.23
InChIKey	DGXDZRHKQPPSGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.3075
PSA	110.77
MR	96.2659
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.45644
PM7_Total_Energy_ev	-4643.7234
PM7_Electronic_Energy_ev	-31035.47898
PM7_Dipole_Debye	0.48196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-1.748
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	402.52
PM7_Electron_Affinity_ev	1.748
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	3.909334340859432
OPENEYE_Name	ethyl 3-amino-6-(2,4-dichloro-5-fluoro-phenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate
SMILES	c1c(c(cc(c1F)Cl)Cl)c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2
Canonical_SMILES	CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1cc(F)c(cc1Cl)Cl
InChI	1/C16H10Cl2FNO4S/c1-2-23-16(22)14-13(20)12-11(25-14)5-10(24-15(12)21)6-3-9(19)8(18)4-7(6)17/h3-5H,2,20H2,1H3
InChI_3D	1S/C16H10Cl2FNO4S/c1-2-23-16(22)14-13(20)12-11(25-14)5-10(24-15(12)21)6-3-9(19)8(18)4-7(6)17/h3-5H,2,20H2,1H3
AuxInfo	1/0/N:15,16,1,2,11,3,7,8,6,12,9,4,5,10,13,14,24,25,22,17,18,19,21,20,23/rA:35nCCCCCCCCCCCCCCCCNOOOOFSClClHHHHHHHHHH/rB:;d1;;s4;s1;d2s3;s2d6;d4;d5;s9;s3d11;s4;s10;;s15;s5;d13;d14;s12s13;s14s16;s6;s9s10;s7;s8;s1;s2;s11;s15;s15;s15;s16;s16;s17;s17;/rC:-1.7306,-.0076,0;-1.7395,1.9976,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-2.6026,.4925,0;-.8675,1.4975,0;-2.6115,1.4976,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;3.7856,2.0945,0;4.2857,1.2285,0;3.0028,-2.2695,0;.8674,-2.5037,0;4.7859,-1.3695,0;0,-1.0058,0;4.7857,.3625,0;-3.4657,-.0126,0;2.6938,.311,0;-.0022,1.9988,0;-3.4789,1.9951,0;-1.7284,-.5076,0;-1.7395,2.4976,0;.868,1.0079,0;3.3527,1.8445,0;4.2186,2.3445,0;3.5356,2.5275,0;4.7187,1.4785,0;3.8527,.9785,0;3.4918,-2.3735,0;2.6682,-2.641,0;
Duplicates	CHEMBL106668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106668.sdf