CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187310 (2529206)

Formula C₁₇H₁₂FNO₃S

MW 329.35

InChIKey WIKKUOZAAXAZPA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

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 4.02

logP 4.0101

PSA 83.64

MR 86.1797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.52775

PM7_Total_Energy_ev -3963.30547

PM7_Electronic_Energy_ev -25823.20008

PM7_Dipole_Debye 7.38833

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 325.54

PM7_COSMO_Volue_cubic_ang 355.76

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.3792459405531856

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

SMILES c1ccc(c(c1)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)F

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1ccccc1F

InChI 1/C17H12FNO3S/c1-22-11-6-7-14-10(8-11)9-15(23-14)17(21)19-16(20)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H12FNO3S/c1-22-11-6-7-14-10(8-11)9-15(23-14)17(21)19-16(20)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21)

AuxInfo 1/1/N:17,1,2,3,5,4,6,7,8,9,11,10,12,13,14,15,16,22,18,19,20,21,23/F:m/rA:35nCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7s8;d3;s4d7;d5s10;s6d9;d8;s10;s14;;s15s16;d15;d16;s11s17;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;/rC:7.7912,-2.0926,0;7.2963,-2.9615,0;7.2911,-1.2266,0;0,1.0058,0;6.2911,-2.9646,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2859,-1.2296,0;;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;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;4.7808,-2.1016,0;2.6938,1.3169,0;8.2912,-2.091,0;7.5482,-3.3934,0;7.5404,-.7932,0;-.4337,1.2545,0;6.0437,-3.3991,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5359,-.7967,0;

Duplicates CHEMBL5187310

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187310.sdf

Formula	C₁₇H₁₂FNO₃S
MW	329.35
InChIKey	WIKKUOZAAXAZPA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
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	4.02
logP	4.0101
PSA	83.64
MR	86.1797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.52775
PM7_Total_Energy_ev	-3963.30547
PM7_Electronic_Energy_ev	-25823.20008
PM7_Dipole_Debye	7.38833
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	325.54
PM7_COSMO_Volue_cubic_ang	355.76
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.3792459405531856
OPENEYE_Name	~{N}-(2-fluorobenzoyl)-5-methoxy-benzothiophene-2-carboxamide
SMILES	c1ccc(c(c1)C(=O)NC(=O)c2cc3cc(ccc3s2)OC)F
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1ccccc1F
InChI	1/C17H12FNO3S/c1-22-11-6-7-14-10(8-11)9-15(23-14)17(21)19-16(20)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H12FNO3S/c1-22-11-6-7-14-10(8-11)9-15(23-14)17(21)19-16(20)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21)
AuxInfo	1/1/N:17,1,2,3,5,4,6,7,8,9,11,10,12,13,14,15,16,22,18,19,20,21,23/F:m/rA:35nCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7s8;d3;s4d7;d5s10;s6d9;d8;s10;s14;;s15s16;d15;d16;s11s17;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;/rC:7.7912,-2.0926,0;7.2963,-2.9615,0;7.2911,-1.2266,0;0,1.0058,0;6.2911,-2.9646,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2859,-1.2296,0;;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;4.7859,-.3636,0;6.2858,.5025,0;4.7857,1.3684,0;-.8653,-.5013,0;4.7808,-2.1016,0;2.6938,1.3169,0;8.2912,-2.091,0;7.5482,-3.3934,0;7.5404,-.7932,0;-.4337,1.2545,0;6.0437,-3.3991,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5359,-.7967,0;
Duplicates	CHEMBL5187310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187310.sdf