CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198161 (2541071)

Formula C₁₆H₁₄FNOS

MW 287.35

InChIKey NFGYZOGYBLHAQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.8349

PSA 50.24

MR 81.406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.61167

PM7_Total_Energy_ev -3277.9587

PM7_Electronic_Energy_ev -21124.98075

PM7_Dipole_Debye 2.46998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 302

PM7_COSMO_Volue_cubic_ang 336.14

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.098587493361657

OPENEYE_Name 6-fluoro-2-(3-phenylpropyl)-1,2-benzothiazol-3-one

SMILES c1ccc(cc1)CCCn2c(=O)c3ccc(cc3s2)F

Canonical_SMILES Fc1ccc2c(c1)sn(c2=O)CCCc1ccccc1

InChI 1/C16H14FNOS/c17-13-8-9-14-15(11-13)20-18(16(14)19)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2

InChI_3D 1S/C16H14FNOS/c17-13-8-9-14-15(11-13)20-18(16(14)19)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2

AuxInfo 1/0/N:1,2,3,15,5,6,14,7,4,16,8,10,11,9,12,13,19,17,18,20/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCNOFSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;s9;s10;s14;s15;s13s16;d13;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;/rC:9.2962,.5026,0;8.7988,-.365,0;8.7986,1.37,0;.868,-.4979,0;7.7936,-.365,0;7.7934,1.37,0;;.868,1.5137,0;1.736,-.0013,0;7.2858,.5024,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6938,1.3168,0;9.7962,.5026,0;9.0494,-.7976,0;9.0493,1.8027,0;.8677,-.9979,0;7.5449,-.7988,0;7.5447,1.8037,0;-.4327,-.2506,0;.868,2.0137,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates CHEMBL5198161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198161.sdf

Formula	C₁₆H₁₄FNOS
MW	287.35
InChIKey	NFGYZOGYBLHAQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.8349
PSA	50.24
MR	81.406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.61167
PM7_Total_Energy_ev	-3277.9587
PM7_Electronic_Energy_ev	-21124.98075
PM7_Dipole_Debye	2.46998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	302
PM7_COSMO_Volue_cubic_ang	336.14
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.098587493361657
OPENEYE_Name	6-fluoro-2-(3-phenylpropyl)-1,2-benzothiazol-3-one
SMILES	c1ccc(cc1)CCCn2c(=O)c3ccc(cc3s2)F
Canonical_SMILES	Fc1ccc2c(c1)sn(c2=O)CCCc1ccccc1
InChI	1/C16H14FNOS/c17-13-8-9-14-15(11-13)20-18(16(14)19)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChI_3D	1S/C16H14FNOS/c17-13-8-9-14-15(11-13)20-18(16(14)19)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
AuxInfo	1/0/N:1,2,3,15,5,6,14,7,4,16,8,10,11,9,12,13,19,17,18,20/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCNOFSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;s9;s10;s14;s15;s13s16;d13;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;/rC:9.2962,.5026,0;8.7988,-.365,0;8.7986,1.37,0;.868,-.4979,0;7.7936,-.365,0;7.7934,1.37,0;;.868,1.5137,0;1.736,-.0013,0;7.2858,.5024,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6938,1.3168,0;9.7962,.5026,0;9.0494,-.7976,0;9.0493,1.8027,0;.8677,-.9979,0;7.5449,-.7988,0;7.5447,1.8037,0;-.4327,-.2506,0;.868,2.0137,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	CHEMBL5198161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198161.sdf