CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189273 (2531334)

Formula C₁₅H₁₁FN₂O₂S

MW 302.32

InChIKey CVZJBSVIOIQXES-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

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 2.89

logP 2.9138

PSA 79.34

MR 81.1387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.19218

PM7_Total_Energy_ev -3596.05731

PM7_Electronic_Energy_ev -23423.14812

PM7_Dipole_Debye 5.15331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 297.98

PM7_COSMO_Volue_cubic_ang 328.81

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 3.457140200868621

OPENEYE_Name 2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)Cn2c(=O)c3c(cccc3s2)F

Canonical_SMILES O=C(Cn1sc2c(c1=O)c(F)ccc2)Nc1ccccc1

InChI 1/C15H11FN2O2S/c16-11-7-4-8-12-14(11)15(20)18(21-12)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H11FN2O2S/c16-11-7-4-8-12-14(11)15(20)18(21-12)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,10,11,12,14,9,13,20,17,16,19,18,21/E:(2,3)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;s14;s13s15;s10s14;d13;d14;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/rC:8.7961,1.3685,0;8.2987,.501,0;8.2986,2.236,0;0,1.0058,0;7.2935,.501,0;7.2934,2.236,0;;.868,1.5137,0;1.736,-.0013,0;6.7857,1.3684,0;.868,-.4979,0;1.736,1.0058,0;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;5.7858,-.3637,0;.8674,-1.4979,0;2.6938,1.3168,0;9.2961,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4337,1.2545,0;7.0448,.0672,0;7.0447,2.6697,0;-.4327,-.2506,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5189273

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189273.sdf

Formula	C₁₅H₁₁FN₂O₂S
MW	302.32
InChIKey	CVZJBSVIOIQXES-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
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	2.89
logP	2.9138
PSA	79.34
MR	81.1387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.19218
PM7_Total_Energy_ev	-3596.05731
PM7_Electronic_Energy_ev	-23423.14812
PM7_Dipole_Debye	5.15331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	297.98
PM7_COSMO_Volue_cubic_ang	328.81
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	3.457140200868621
OPENEYE_Name	2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c(=O)c3c(cccc3s2)F
Canonical_SMILES	O=C(Cn1sc2c(c1=O)c(F)ccc2)Nc1ccccc1
InChI	1/C15H11FN2O2S/c16-11-7-4-8-12-14(11)15(20)18(21-12)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H11FN2O2S/c16-11-7-4-8-12-14(11)15(20)18(21-12)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,10,11,12,14,9,13,20,17,16,19,18,21/E:(2,3)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;s14;s13s15;s10s14;d13;d14;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/rC:8.7961,1.3685,0;8.2987,.501,0;8.2986,2.236,0;0,1.0058,0;7.2935,.501,0;7.2934,2.236,0;;.868,1.5137,0;1.736,-.0013,0;6.7857,1.3684,0;.868,-.4979,0;1.736,1.0058,0;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;5.7858,-.3637,0;.8674,-1.4979,0;2.6938,1.3168,0;9.2961,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4337,1.2545,0;7.0448,.0672,0;7.0447,2.6697,0;-.4327,-.2506,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5189273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189273.sdf