CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187555 (2529477)

Formula C₁₈H₁₄FNO₄S

MW 359.37

InChIKey BRDJLWZLWWPDJH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

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 3.88

logP 4.0187

PSA 92.87

MR 92.6717

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.41716

PM7_Total_Energy_ev -4408.13953

PM7_Electronic_Energy_ev -29743.58027

PM7_Dipole_Debye 8.33214

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 355.03

PM7_COSMO_Volue_cubic_ang 388.2

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.356100488509701

OPENEYE_Name ~{N}-(2-fluoro-5-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide

SMILES c1cc(c(cc1OC)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)F

Canonical_SMILES COc1ccc(c(c1)C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC)F

InChI 1/C18H14FNO4S/c1-23-11-4-6-15-10(7-11)8-16(25-15)18(22)20-17(21)13-9-12(24-2)3-5-14(13)19/h3-9H,1-2H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H14FNO4S/c1-23-11-4-6-15-10(7-11)8-16(25-15)18(22)20-17(21)13-9-12(24-2)3-5-14(13)19/h3-9H,1-2H3,(H,20,21,22)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,10,11,9,12,13,14,15,16,24,19,20,21,22,23,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5s6;s7;s2d5;s1d7;s3d9;s4d8;d6;s9;s14;;;s15s16;d15;d16;s10s17;s11s18;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;/rC:7.2808,-2.9705,0;0,1.0058,0;7.7859,-2.1014,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;5.7808,-2.0986,0;1.736,-.0012,0;6.2859,-1.2296,0;;6.2808,-2.9647,0;7.291,-1.2266,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;4.7783,-3.8264,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;5.7783,-3.8293,0;7.7935,-.362,0;2.6938,1.3169,0;7.5289,-3.4046,0;-.4337,1.2545,0;8.2859,-2.1043,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2808,-2.0979,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7769,-4.3264,0;4.7798,-3.3264,0;4.2783,-3.8249,0;4.5359,-.7967,0;

Duplicates CHEMBL5187555

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187555.sdf

Formula	C₁₈H₁₄FNO₄S
MW	359.37
InChIKey	BRDJLWZLWWPDJH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
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	3.88
logP	4.0187
PSA	92.87
MR	92.6717
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.41716
PM7_Total_Energy_ev	-4408.13953
PM7_Electronic_Energy_ev	-29743.58027
PM7_Dipole_Debye	8.33214
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	355.03
PM7_COSMO_Volue_cubic_ang	388.2
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.356100488509701
OPENEYE_Name	~{N}-(2-fluoro-5-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1cc(c(cc1OC)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)F
Canonical_SMILES	COc1ccc(c(c1)C(=O)NC(=O)c1cc2c(s1)ccc(c2)OC)F
InChI	1/C18H14FNO4S/c1-23-11-4-6-15-10(7-11)8-16(25-15)18(22)20-17(21)13-9-12(24-2)3-5-14(13)19/h3-9H,1-2H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H14FNO4S/c1-23-11-4-6-15-10(7-11)8-16(25-15)18(22)20-17(21)13-9-12(24-2)3-5-14(13)19/h3-9H,1-2H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,10,11,9,12,13,14,15,16,24,19,20,21,22,23,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5s6;s7;s2d5;s1d7;s3d9;s4d8;d6;s9;s14;;;s15s16;d15;d16;s10s17;s11s18;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;/rC:7.2808,-2.9705,0;0,1.0058,0;7.7859,-2.1014,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;5.7808,-2.0986,0;1.736,-.0012,0;6.2859,-1.2296,0;;6.2808,-2.9647,0;7.291,-1.2266,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;4.7783,-3.8264,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;5.7783,-3.8293,0;7.7935,-.362,0;2.6938,1.3169,0;7.5289,-3.4046,0;-.4337,1.2545,0;8.2859,-2.1043,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2808,-2.0979,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7769,-4.3264,0;4.7798,-3.3264,0;4.2783,-3.8249,0;4.5359,-.7967,0;
Duplicates	CHEMBL5187555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187555.sdf