CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191255 (2533551)

Formula C₁₈H₁₄FNO₄S

MW 359.37

InChIKey HPYDYTMXOHKQQR-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 3.54

logP 4.0187

PSA 92.87

MR 92.6717

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.52019

PM7_Total_Energy_ev -4408.55038

PM7_Electronic_Energy_ev -29312.35469

PM7_Dipole_Debye 10.53376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 360.92

PM7_COSMO_Volue_cubic_ang 391.13

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.598449192002191

OPENEYE_Name ~{N}-(3-fluoro-4-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide

SMILES c1cc(c(cc1C(=O)NC(=O)c2cc3cc(ccc3s2)OC)F)OC

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1ccc(c(c1)F)OC

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

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

AuxInfo 1/1/N:17,18,1,3,2,4,5,7,6,9,8,10,12,11,13,14,15,16,24,19,20,21,22,23,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s1d7;s3d5;s2;s7d11;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:7.2859,-1.231,0;7.7898,-2.0948,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;5.7846,-2.1009,0;1.736,-.0012,0;6.2859,-1.2296,0;;7.2885,-2.9661,0;6.2834,-2.9735,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;8.7923,-3.8254,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;7.7923,-3.8299,0;5.7847,-3.8403,0;2.6938,1.3169,0;7.5353,-.7976,0;8.2898,-2.0933,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2846,-2.1001,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.7901,-3.3254,0;8.7946,-4.3254,0;9.2923,-3.8232,0;4.5359,-.7967,0;

Duplicates CHEMBL5191255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191255.sdf

Formula	C₁₈H₁₄FNO₄S
MW	359.37
InChIKey	HPYDYTMXOHKQQR-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	3.54
logP	4.0187
PSA	92.87
MR	92.6717
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.52019
PM7_Total_Energy_ev	-4408.55038
PM7_Electronic_Energy_ev	-29312.35469
PM7_Dipole_Debye	10.53376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	360.92
PM7_COSMO_Volue_cubic_ang	391.13
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.598449192002191
OPENEYE_Name	~{N}-(3-fluoro-4-methoxy-benzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1cc(c(cc1C(=O)NC(=O)c2cc3cc(ccc3s2)OC)F)OC
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1ccc(c(c1)F)OC
InChI	1/C18H14FNO4S/c1-23-12-4-6-15-11(7-12)9-16(25-15)18(22)20-17(21)10-3-5-14(24-2)13(19)8-10/h3-9H,1-2H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H14FNO4S/c1-23-12-4-6-15-11(7-12)9-16(25-15)18(22)20-17(21)10-3-5-14(24-2)13(19)8-10/h3-9H,1-2H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,1,3,2,4,5,7,6,9,8,10,12,11,13,14,15,16,24,19,20,21,22,23,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s1d7;s3d5;s2;s7d11;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:7.2859,-1.231,0;7.7898,-2.0948,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;5.7846,-2.1009,0;1.736,-.0012,0;6.2859,-1.2296,0;;7.2885,-2.9661,0;6.2834,-2.9735,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-.3636,0;4.2858,.5024,0;-.8639,-1.5013,0;8.7923,-3.8254,0;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;7.7923,-3.8299,0;5.7847,-3.8403,0;2.6938,1.3169,0;7.5353,-.7976,0;8.2898,-2.0933,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2846,-2.1001,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.7901,-3.3254,0;8.7946,-4.3254,0;9.2923,-3.8232,0;4.5359,-.7967,0;
Duplicates	CHEMBL5191255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191255.sdf