CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186545 (2528398)

Formula C₁₈H₁₄FNO₃S

MW 343.37

InChIKey CBHWPFWYAQOXJO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3185

PSA 83.64

MR 91.1457

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.29251

PM7_Total_Energy_ev -4113.865

PM7_Electronic_Energy_ev -27261.93088

PM7_Dipole_Debye 9.75407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 352.16

PM7_COSMO_Volue_cubic_ang 382.46

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 3.6148485191279307

OPENEYE_Name ~{N}-(3-fluoro-5-methyl-benzoyl)-5-methoxy-benzothiophene-2-carboxamide

SMILES c1cc2c(cc1OC)cc(s2)C(=O)NC(=O)c3cc(cc(c3)F)C

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cc(C)cc(c1)F

InChI 1/C18H14FNO3S/c1-10-5-12(7-13(19)6-10)17(21)20-18(22)16-9-11-8-14(23-2)3-4-15(11)24-16/h3-9H,1-2H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H14FNO3S/c1-10-5-12(7-13(19)6-10)17(21)20-18(22)16-9-11-8-14(23-2)3-4-15(11)24-16/h3-9H,1-2H3,(H,20,21,22)

AuxInfo 1/1/N:17,18,1,2,5,7,6,3,4,10,8,9,12,11,13,14,15,16,23,19,20,21,22,24/F:m/rA:38nCCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHH/rB:d1;;;;;;s3s4;d5s6;s5d7;s1d3;d6s7;s2d8;d4;s9;s14;s10;;s15s16;d15;d16;s11s18;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;7.2859,-1.231,0;5.7846,-2.1009,0;7.2885,-2.9661,0;1.736,-.0012,0;6.2859,-1.2296,0;7.7898,-2.0948,0;;6.2834,-2.9735,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;8.7898,-2.0918,0;-.8639,-1.5013,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;5.7847,-3.8403,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;7.5353,-.7976,0;5.2846,-2.1001,0;7.5404,-3.398,0;8.7912,-2.5918,0;8.7883,-1.5918,0;9.2898,-2.0904,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5359,-.7967,0;

Duplicates CHEMBL5186545

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186545.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186545.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186545.sdf

Formula	C₁₈H₁₄FNO₃S
MW	343.37
InChIKey	CBHWPFWYAQOXJO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3185
PSA	83.64
MR	91.1457
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.29251
PM7_Total_Energy_ev	-4113.865
PM7_Electronic_Energy_ev	-27261.93088
PM7_Dipole_Debye	9.75407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	352.16
PM7_COSMO_Volue_cubic_ang	382.46
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	3.6148485191279307
OPENEYE_Name	~{N}-(3-fluoro-5-methyl-benzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1cc2c(cc1OC)cc(s2)C(=O)NC(=O)c3cc(cc(c3)F)C
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cc(C)cc(c1)F
InChI	1/C18H14FNO3S/c1-10-5-12(7-13(19)6-10)17(21)20-18(22)16-9-11-8-14(23-2)3-4-15(11)24-16/h3-9H,1-2H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H14FNO3S/c1-10-5-12(7-13(19)6-10)17(21)20-18(22)16-9-11-8-14(23-2)3-4-15(11)24-16/h3-9H,1-2H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,1,2,5,7,6,3,4,10,8,9,12,11,13,14,15,16,23,19,20,21,22,24/F:m/rA:38nCCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHH/rB:d1;;;;;;s3s4;d5s6;s5d7;s1d3;d6s7;s2d8;d4;s9;s14;s10;;s15s16;d15;d16;s11s18;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;7.2859,-1.231,0;5.7846,-2.1009,0;7.2885,-2.9661,0;1.736,-.0012,0;6.2859,-1.2296,0;7.7898,-2.0948,0;;6.2834,-2.9735,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;8.7898,-2.0918,0;-.8639,-1.5013,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;5.7847,-3.8403,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;7.5353,-.7976,0;5.2846,-2.1001,0;7.5404,-3.398,0;8.7912,-2.5918,0;8.7883,-1.5918,0;9.2898,-2.0904,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5359,-.7967,0;
Duplicates	CHEMBL5186545
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186545.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186545.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186545.sdf