CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188739 (2530737)

Formula C₁₅H₁₀ClFN₂O₂S

MW 336.77

InChIKey JWYGPXZAFHCYIH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

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 3.51

logP 3.5672

PSA 79.34

MR 86.1487

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.29358

PM7_Total_Energy_ev -3849.6732

PM7_Electronic_Energy_ev -25277.23811

PM7_Dipole_Debye 2.03158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 311.07

PM7_COSMO_Volue_cubic_ang 352.59

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.5092077718478984

OPENEYE_Name ~{N}-(2-chlorophenyl)-2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetamide

SMILES c1ccc(c(c1)NC(=O)Cn2c(=O)c3ccc(cc3s2)F)Cl

Canonical_SMILES O=C(Cn1sc2c(c1=O)ccc(c2)F)Nc1ccccc1Cl

InChI 1/C15H10ClFN2O2S/c16-11-3-1-2-4-12(11)18-14(20)8-19-15(21)10-6-5-9(17)7-13(10)22-19/h1-7H,8H2,(H,18,20)/f/h18H

InChI_3D 1S/C15H10ClFN2O2S/c16-11-3-1-2-4-12(11)18-14(20)8-19-15(21)10-6-5-9(17)7-13(10)22-19/h1-7H,8H2,(H,18,20)

AuxInfo 1/1/N:2,1,6,4,5,3,7,15,10,8,12,9,11,14,13,22,20,17,16,19,18,21/F:m/rA:32nCCCCCCCCCCCCCCCNNOOFSClHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s7d8;d6s9;s8;;s14;s13s15;s9s14;d13;d14;s10;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;/rC:8.2858,2.2406,0;8.7909,1.3775,0;.868,-.4979,0;7.2857,2.2405,0;;8.2909,.5055,0;.868,1.5137,0;1.736,-.0013,0;6.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;7.2858,.4965,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.8675,1.5033,0;2.6938,1.3168,0;6.7884,-.371,0;8.5345,2.6743,0;9.2909,1.3797,0;.8677,-.9979,0;7.0351,2.6731,0;-.4327,-.2506,0;8.5435,.0739,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5188739

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188739.sdf

Formula	C₁₅H₁₀ClFN₂O₂S
MW	336.77
InChIKey	JWYGPXZAFHCYIH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
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	3.51
logP	3.5672
PSA	79.34
MR	86.1487
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.29358
PM7_Total_Energy_ev	-3849.6732
PM7_Electronic_Energy_ev	-25277.23811
PM7_Dipole_Debye	2.03158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	311.07
PM7_COSMO_Volue_cubic_ang	352.59
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.5092077718478984
OPENEYE_Name	~{N}-(2-chlorophenyl)-2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES	c1ccc(c(c1)NC(=O)Cn2c(=O)c3ccc(cc3s2)F)Cl
Canonical_SMILES	O=C(Cn1sc2c(c1=O)ccc(c2)F)Nc1ccccc1Cl
InChI	1/C15H10ClFN2O2S/c16-11-3-1-2-4-12(11)18-14(20)8-19-15(21)10-6-5-9(17)7-13(10)22-19/h1-7H,8H2,(H,18,20)/f/h18H
InChI_3D	1S/C15H10ClFN2O2S/c16-11-3-1-2-4-12(11)18-14(20)8-19-15(21)10-6-5-9(17)7-13(10)22-19/h1-7H,8H2,(H,18,20)
AuxInfo	1/1/N:2,1,6,4,5,3,7,15,10,8,12,9,11,14,13,22,20,17,16,19,18,21/F:m/rA:32nCCCCCCCCCCCCCCCNNOOFSClHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s7d8;d6s9;s8;;s14;s13s15;s9s14;d13;d14;s10;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;/rC:8.2858,2.2406,0;8.7909,1.3775,0;.868,-.4979,0;7.2857,2.2405,0;;8.2909,.5055,0;.868,1.5137,0;1.736,-.0013,0;6.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;7.2858,.4965,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.8675,1.5033,0;2.6938,1.3168,0;6.7884,-.371,0;8.5345,2.6743,0;9.2909,1.3797,0;.8677,-.9979,0;7.0351,2.6731,0;-.4327,-.2506,0;8.5435,.0739,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5188739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188739.sdf