CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187576 (2529495)

Formula C₁₈H₁₃F₂NO₄S

MW 377.36

InChIKey HYEBHLYPDFLDQR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.1578

PSA 92.87

MR 92.6297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.098

PM7_Total_Energy_ev -4860.42538

PM7_Electronic_Energy_ev -32426.24216

PM7_Dipole_Debye 10.46427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 360.37

PM7_COSMO_Volue_cubic_ang 393.57

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 3.396014395393474

OPENEYE_Name ~{N}-(2,6-difluoro-4-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide

SMILES c1cc2c(cc1OC)cc(s2)C(=O)NC(=O)c3c(cc(cc3F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC

InChI 1/C18H13F2NO4S/c1-24-10-3-4-14-9(5-10)6-15(26-14)17(22)21-18(23)16-12(19)7-11(25-2)8-13(16)20/h3-8H,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H13F2NO4S/c1-24-10-3-4-14-9(5-10)6-15(26-14)17(22)21-18(23)16-12(19)7-11(25-2)8-13(16)20/h3-8H,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,9,10,11,12,13,14,8,16,15,24,25,19,21,20,22,23,26/E:(7,8)(12,13)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOFFSHHHHHHHHHHHHH/rB:d1;;;;;s3s4;;s1d3;d5s6;s5d8;d6s8;s2d7;d4;s8;s14;;;s15s16;d15;d16;s9s17;s10s18;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;7.7912,-2.0926,0;6.2911,-2.9646,0;1.736,-.0012,0;6.2859,-1.2296,0;;7.2963,-2.9615,0;7.2911,-1.2266,0;5.7808,-2.0986,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;7.304,-4.6936,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;7.8002,-3.8253,0;7.7897,-.3597,0;4.7808,-2.1016,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;8.2912,-2.091,0;6.0437,-3.3991,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.7382,-4.9416,0;6.8699,-4.4455,0;7.056,-5.1277,0;4.5359,-.7967,0;

Duplicates CHEMBL5187576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187576.sdf

Formula	C₁₈H₁₃F₂NO₄S
MW	377.36
InChIKey	HYEBHLYPDFLDQR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.1578
PSA	92.87
MR	92.6297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.098
PM7_Total_Energy_ev	-4860.42538
PM7_Electronic_Energy_ev	-32426.24216
PM7_Dipole_Debye	10.46427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	360.37
PM7_COSMO_Volue_cubic_ang	393.57
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	3.396014395393474
OPENEYE_Name	~{N}-(2,6-difluoro-4-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1cc2c(cc1OC)cc(s2)C(=O)NC(=O)c3c(cc(cc3F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC
InChI	1/C18H13F2NO4S/c1-24-10-3-4-14-9(5-10)6-15(26-14)17(22)21-18(23)16-12(19)7-11(25-2)8-13(16)20/h3-8H,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H13F2NO4S/c1-24-10-3-4-14-9(5-10)6-15(26-14)17(22)21-18(23)16-12(19)7-11(25-2)8-13(16)20/h3-8H,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,9,10,11,12,13,14,8,16,15,24,25,19,21,20,22,23,26/E:(7,8)(12,13)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOFFSHHHHHHHHHHHHH/rB:d1;;;;;s3s4;;s1d3;d5s6;s5d8;d6s8;s2d7;d4;s8;s14;;;s15s16;d15;d16;s9s17;s10s18;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;7.7912,-2.0926,0;6.2911,-2.9646,0;1.736,-.0012,0;6.2859,-1.2296,0;;7.2963,-2.9615,0;7.2911,-1.2266,0;5.7808,-2.0986,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;7.304,-4.6936,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;7.8002,-3.8253,0;7.7897,-.3597,0;4.7808,-2.1016,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;8.2912,-2.091,0;6.0437,-3.3991,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.7382,-4.9416,0;6.8699,-4.4455,0;7.056,-5.1277,0;4.5359,-.7967,0;
Duplicates	CHEMBL5187576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187576.sdf