CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190628_t0 (2532872)

Formula C₂₀H₁₅F₃N₄O₅S

MW 480.42

InChIKey KVSCHCAITUQNKS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 4.1529

PSA 151.64

MR 121.591

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.73904

PM7_Total_Energy_ev -6450.54873

PM7_Electronic_Energy_ev -49665.13697

PM7_Dipole_Debye 4.72994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -2.118

PM7_COSMO_Area_square_ang 417

PM7_COSMO_Volue_cubic_ang 494.74

PM7_Electron_Affinity_ev 2.118

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -5.4505

PM7_Electronigativity_ev 5.4505

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 4.457306864216054

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

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)/f/h29H

InChI_3D 1S/C20H16F3N4O5S/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)(H,31,32)

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:1,2,3,4,16,17,18,19,5,6,9,8,7,10,11,12,13,15,14,20,30,31,32,21,22,23,24,26,29,27,25,28,33/E:(5,6)(7,8)(21,22,23)(31,32)/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5d6;d4s8;s6;s7d11;s7;;s8;;;s16;s17;s9;s13d14;s10s16s17;s14s18s19;s11;s24;d13;d15;d24;s15;s20;s20;s20;s12s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s29;/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;4.5709,4.4005,0;1.7339,3.0135,0;5.4408,5.8982,0;-.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;5.0085,6.1493,0;

Duplicates CHEMBL5190628_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t0.sdf

Formula	C₂₀H₁₅F₃N₄O₅S
MW	480.42
InChIKey	KVSCHCAITUQNKS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	4.1529
PSA	151.64
MR	121.591
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.73904
PM7_Total_Energy_ev	-6450.54873
PM7_Electronic_Energy_ev	-49665.13697
PM7_Dipole_Debye	4.72994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-2.118
PM7_COSMO_Area_square_ang	417
PM7_COSMO_Volue_cubic_ang	494.74
PM7_Electron_Affinity_ev	2.118
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-5.4505
PM7_Electronigativity_ev	5.4505
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	4.457306864216054
OPENEYE_Name	2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]benzoic acid
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)/f/h29H
InChI_3D	1S/C20H16F3N4O5S/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)(H,31,32)
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:1,2,3,4,16,17,18,19,5,6,9,8,7,10,11,12,13,15,14,20,30,31,32,21,22,23,24,26,29,27,25,28,33/E:(5,6)(7,8)(21,22,23)(31,32)/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5d6;d4s8;s6;s7d11;s7;;s8;;;s16;s17;s9;s13d14;s10s16s17;s14s18s19;s11;s24;d13;d15;d24;s15;s20;s20;s20;s12s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s29;/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;4.5709,4.4005,0;1.7339,3.0135,0;5.4408,5.8982,0;-.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;5.0085,6.1493,0;
Duplicates	CHEMBL5190628_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190628_t0.sdf