CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196468 (2539256)

Formula C₁₈H₉F₃N₂O₃S

MW 390.34

InChIKey QSZSEPNPVGLQSZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.7468

PSA 100.44

MR 94.8782

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.05846

PM7_Total_Energy_ev -5163.34568

PM7_Electronic_Energy_ev -33043.19178

PM7_Dipole_Debye 6.26166

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -1.737

PM7_COSMO_Area_square_ang 359.4

PM7_COSMO_Volue_cubic_ang 393.92

PM7_Electron_Affinity_ev 1.737

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -5.712

PM7_Electronigativity_ev 5.712

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 4.104018113207547

OPENEYE_Name 4-oxo-~{N}-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4ccc(cc4s3)C(F)(F)F

Canonical_SMILES O=C(c1cc(=O)c2c(o1)cccc2)Nc1nc2c(s1)cc(cc2)C(F)(F)F

InChI 1/C18H9F3N2O3S/c19-18(20,21)9-5-6-11-15(7-9)27-17(22-11)23-16(25)14-8-12(24)10-3-1-2-4-13(10)26-14/h1-8H,(H,22,23,25)/f/h23H

InChI_3D 1S/C18H9F3N2O3S/c19-18(20,21)9-5-6-11-15(7-9)27-17(22-11)23-16(25)14-8-12(24)10-3-1-2-4-13(10)26-14/h1-8H,(H,22,23,25)

AuxInfo 1/1/N:1,2,3,6,4,5,7,14,9,8,10,15,11,16,12,17,13,18,24,25,26,19,20,21,22,23,27/E:(19,20,21)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;;;s8s14;d14;s16;s9;s10d13;s13s17;d15;d17;s11s16;s18;s18;s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s20;/rC:9.301,.5072,0;8.8003,-.365,0;8.7962,1.3711,0;;.868,-.4978,0;7.7945,-.3734,0;.868,1.5138,0;7.7961,1.3726,0;0,1.0058,0;1.736,-.0012,0;7.2936,.5001,0;1.736,1.0058,0;3.2858,.5023,0;6.2883,2.2411,0;7.2946,2.2394,0;5.7857,1.3685,0;4.7857,1.3684,0;-.8675,1.5032,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;-.4327,-.2506,0;.8677,-.9978,0;7.5457,-.8071,0;.868,2.0138,0;6.0384,2.6742,0;4.5358,.0694,0;

Duplicates CHEMBL5196468

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196468.sdf

Formula	C₁₈H₉F₃N₂O₃S
MW	390.34
InChIKey	QSZSEPNPVGLQSZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.7468
PSA	100.44
MR	94.8782
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.05846
PM7_Total_Energy_ev	-5163.34568
PM7_Electronic_Energy_ev	-33043.19178
PM7_Dipole_Debye	6.26166
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-1.737
PM7_COSMO_Area_square_ang	359.4
PM7_COSMO_Volue_cubic_ang	393.92
PM7_Electron_Affinity_ev	1.737
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-5.712
PM7_Electronigativity_ev	5.712
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	4.104018113207547
OPENEYE_Name	4-oxo-~{N}-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4ccc(cc4s3)C(F)(F)F
Canonical_SMILES	O=C(c1cc(=O)c2c(o1)cccc2)Nc1nc2c(s1)cc(cc2)C(F)(F)F
InChI	1/C18H9F3N2O3S/c19-18(20,21)9-5-6-11-15(7-9)27-17(22-11)23-16(25)14-8-12(24)10-3-1-2-4-13(10)26-14/h1-8H,(H,22,23,25)/f/h23H
InChI_3D	1S/C18H9F3N2O3S/c19-18(20,21)9-5-6-11-15(7-9)27-17(22-11)23-16(25)14-8-12(24)10-3-1-2-4-13(10)26-14/h1-8H,(H,22,23,25)
AuxInfo	1/1/N:1,2,3,6,4,5,7,14,9,8,10,15,11,16,12,17,13,18,24,25,26,19,20,21,22,23,27/E:(19,20,21)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;;;s8s14;d14;s16;s9;s10d13;s13s17;d15;d17;s11s16;s18;s18;s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s20;/rC:9.301,.5072,0;8.8003,-.365,0;8.7962,1.3711,0;;.868,-.4978,0;7.7945,-.3734,0;.868,1.5138,0;7.7961,1.3726,0;0,1.0058,0;1.736,-.0012,0;7.2936,.5001,0;1.736,1.0058,0;3.2858,.5023,0;6.2883,2.2411,0;7.2946,2.2394,0;5.7857,1.3685,0;4.7857,1.3684,0;-.8675,1.5032,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;-.4327,-.2506,0;.8677,-.9978,0;7.5457,-.8071,0;.868,2.0138,0;6.0384,2.6742,0;4.5358,.0694,0;
Duplicates	CHEMBL5196468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196468.sdf