CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190628_t1 (2532873)

Formula C₂₀H₁₄F₃N₄O₅S

MW 479.41

InChIKey KVSCHCAITUQNKS-UFAHJAAFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.2615

PSA 147.8

MR 123.171

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.82402

PM7_Total_Energy_ev -6439.12813

PM7_Electronic_Energy_ev -49489.58322

PM7_Dipole_Debye 18.9034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.444

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 410.87

PM7_COSMO_Volue_cubic_ang 491.94

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 5.444

PM7_Energy_Gap_ev 5.225

PM7_Global_Hardness_ev 2.6125

PM7_Global_Softness_ev 0.3827751196172249

PM7_Chemical_Potential_ev -2.8315

PM7_Electronigativity_ev 2.8315

PM7_Back_Donation_Energy_ev -0.653125

PM7_Electrophilicity_ev 1.534429138755981

OPENEYE_Name 2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]benzoate

SMILES c1ccc(c(c1)C(=O)[O-])N2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F

Canonical_SMILES O=N(=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)c1ccccc1C(=O)O)C(F)(F)F

InChI 1/C20H15F3N4O5S/c21-20(22,23)11-9-13-16(15(10-11)27(31)32)33-19(24-17(13)28)26-7-5-25(6-8-26)14-4-2-1-3-12(14)18(29)30/h1-4,9-10H,5-8H2,(H,29,30)/p-1/fC20H14F3N4O5S/q-1

InChI_3D 1S/C20H15F3N4O5S/c21-20(22,23)11-9-13-16(15(10-11)27(31)32)33-19(24-17(13)28)26-7-5-25(6-8-26)14-4-2-1-3-12(14)18(29)30/h1-4,9-10H,5-8H2,(H,29,30)

AuxInfo 1/1/N:1,2,3,4,16,17,18,19,5,6,9,8,7,10,11,12,13,15,14,20,30,31,32,21,22,23,24,26,27,29,25,28,33/E:(5,6)(7,8)(21,22,23)(29,30)(31,32)/F:m/E:m/CRV:27.5/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-FFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5d6;d4s8;s6;s7d11;s7;;s8;;;s16;s17;s9;s13d14;s10s16s17;s14s18s19;s11;d24;d13;d15;d24;s15;s20;s20;s20;s12s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:8.6866,4.0198,0;8.6898,3.0198,0;7.8218,4.5221,0;7.8194,2.5169,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;6.9514,4.0192,0;;6.9458,3.0141,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.4382,4.8982,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;-.8653,-.5013,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;5.4408,5.8982,0;1.7339,3.0135,0;4.5709,4.4005,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.1195,4.27,0;9.1232,2.7706,0;7.8224,5.0221,0;7.821,2.0169,0;.8677,-.9977,0;-.4337,1.2543,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;

Duplicates CHEMBL5190628_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t1.sdf

Formula	C₂₀H₁₄F₃N₄O₅S
MW	479.41
InChIKey	KVSCHCAITUQNKS-UFAHJAAFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.2615
PSA	147.8
MR	123.171
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.82402
PM7_Total_Energy_ev	-6439.12813
PM7_Electronic_Energy_ev	-49489.58322
PM7_Dipole_Debye	18.9034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.444
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	410.87
PM7_COSMO_Volue_cubic_ang	491.94
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	5.444
PM7_Energy_Gap_ev	5.225
PM7_Global_Hardness_ev	2.6125
PM7_Global_Softness_ev	0.3827751196172249
PM7_Chemical_Potential_ev	-2.8315
PM7_Electronigativity_ev	2.8315
PM7_Back_Donation_Energy_ev	-0.653125
PM7_Electrophilicity_ev	1.534429138755981
OPENEYE_Name	2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])N2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F
Canonical_SMILES	O=N(=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)c1ccccc1C(=O)O)C(F)(F)F
InChI	1/C20H15F3N4O5S/c21-20(22,23)11-9-13-16(15(10-11)27(31)32)33-19(24-17(13)28)26-7-5-25(6-8-26)14-4-2-1-3-12(14)18(29)30/h1-4,9-10H,5-8H2,(H,29,30)/p-1/fC20H14F3N4O5S/q-1
InChI_3D	1S/C20H15F3N4O5S/c21-20(22,23)11-9-13-16(15(10-11)27(31)32)33-19(24-17(13)28)26-7-5-25(6-8-26)14-4-2-1-3-12(14)18(29)30/h1-4,9-10H,5-8H2,(H,29,30)
AuxInfo	1/1/N:1,2,3,4,16,17,18,19,5,6,9,8,7,10,11,12,13,15,14,20,30,31,32,21,22,23,24,26,27,29,25,28,33/E:(5,6)(7,8)(21,22,23)(29,30)(31,32)/F:m/E:m/CRV:27.5/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-FFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5d6;d4s8;s6;s7d11;s7;;s8;;;s16;s17;s9;s13d14;s10s16s17;s14s18s19;s11;d24;d13;d15;d24;s15;s20;s20;s20;s12s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:8.6866,4.0198,0;8.6898,3.0198,0;7.8218,4.5221,0;7.8194,2.5169,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;6.9514,4.0192,0;;6.9458,3.0141,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.4382,4.8982,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;-.8653,-.5013,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;5.4408,5.8982,0;1.7339,3.0135,0;4.5709,4.4005,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.1195,4.27,0;9.1232,2.7706,0;7.8224,5.0221,0;7.821,2.0169,0;.8677,-.9977,0;-.4337,1.2543,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;
Duplicates	CHEMBL5190628_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t1.sdf