CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190812 (2533071)

Formula C₁₄H₉FN₂O₂S

MW 288.3

InChIKey ILRVWLNMGUFCNJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

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 3.81

logP 3.3553

PSA 79.34

MR 76.7207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.29773

PM7_Total_Energy_ev -3446.48714

PM7_Electronic_Energy_ev -20913.44066

PM7_Dipole_Debye 2.57252

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 283.14

PM7_COSMO_Volue_cubic_ang 305.74

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 3.615439990544374

OPENEYE_Name 6-fluoro-3-oxo-~{N}-phenyl-1,2-benzothiazole-2-carboxamide

SMILES c1ccc(cc1)NC(=O)n2c(=O)c3ccc(cc3s2)F

Canonical_SMILES Fc1ccc2c(c1)sn(c2=O)C(=O)Nc1ccccc1

InChI 1/C14H9FN2O2S/c15-9-6-7-11-12(8-9)20-17(13(11)18)14(19)16-10-4-2-1-3-5-10/h1-8H,(H,16,19)/f/h16H

InChI_3D 1S/C14H9FN2O2S/c15-9-6-7-11-12(8-9)20-17(13(11)18)14(19)16-10-4-2-1-3-5-10/h1-8H,(H,16,19)

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,11,10,9,12,13,14,19,16,15,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNOOFSHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;s9;;s13s14;s10s14;d13;d14;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:7.7961,1.3685,0;7.2987,.501,0;7.2986,2.236,0;.868,-.4979,0;6.2935,.5009,0;6.2934,2.2359,0;;.868,1.5137,0;1.736,-.0013,0;5.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;3.2858,.5022,0;4.7857,1.3683,0;3.0028,-1.2637,0;4.7859,-.3637,0;-.8675,1.5033,0;2.6938,1.3168,0;8.2961,1.3685,0;7.5494,.0683,0;7.5492,2.6686,0;.8677,-.9979,0;6.0448,.0671,0;6.0447,2.6696,0;-.4327,-.2506,0;.868,2.0137,0;4.5357,1.8013,0;

Duplicates CHEMBL5190812

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190812.sdf

Formula	C₁₄H₉FN₂O₂S
MW	288.3
InChIKey	ILRVWLNMGUFCNJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
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	3.81
logP	3.3553
PSA	79.34
MR	76.7207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.29773
PM7_Total_Energy_ev	-3446.48714
PM7_Electronic_Energy_ev	-20913.44066
PM7_Dipole_Debye	2.57252
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	283.14
PM7_COSMO_Volue_cubic_ang	305.74
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	3.615439990544374
OPENEYE_Name	6-fluoro-3-oxo-~{N}-phenyl-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)n2c(=O)c3ccc(cc3s2)F
Canonical_SMILES	Fc1ccc2c(c1)sn(c2=O)C(=O)Nc1ccccc1
InChI	1/C14H9FN2O2S/c15-9-6-7-11-12(8-9)20-17(13(11)18)14(19)16-10-4-2-1-3-5-10/h1-8H,(H,16,19)/f/h16H
InChI_3D	1S/C14H9FN2O2S/c15-9-6-7-11-12(8-9)20-17(13(11)18)14(19)16-10-4-2-1-3-5-10/h1-8H,(H,16,19)
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,11,10,9,12,13,14,19,16,15,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNOOFSHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;s9;;s13s14;s10s14;d13;d14;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:7.7961,1.3685,0;7.2987,.501,0;7.2986,2.236,0;.868,-.4979,0;6.2935,.5009,0;6.2934,2.2359,0;;.868,1.5137,0;1.736,-.0013,0;5.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;3.2858,.5022,0;4.7857,1.3683,0;3.0028,-1.2637,0;4.7859,-.3637,0;-.8675,1.5033,0;2.6938,1.3168,0;8.2961,1.3685,0;7.5494,.0683,0;7.5492,2.6686,0;.8677,-.9979,0;6.0448,.0671,0;6.0447,2.6696,0;-.4327,-.2506,0;.868,2.0137,0;4.5357,1.8013,0;
Duplicates	CHEMBL5190812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190812.sdf