CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193749 (2536290)

Formula C₁₈H₉F₃N₂O₄S

MW 406.34

InChIKey QUTKCEJWJSUGNQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.6266

PSA 109.67

MR 96.5592

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.71358

PM7_Total_Energy_ev -5458.47779

PM7_Electronic_Energy_ev -35464.99399

PM7_Dipole_Debye 5.89884

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -1.533

PM7_COSMO_Area_square_ang 368.76

PM7_COSMO_Volue_cubic_ang 402.37

PM7_Electron_Affinity_ev 1.533

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.4525

PM7_Electronigativity_ev 5.4525

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.7925444890929967

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

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

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

InChI 1/C18H9F3N2O4S/c19-18(20,21)27-9-5-6-11-15(7-9)28-17(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/C18H9F3N2O4S/c19-18(20,21)27-9-5-6-11-15(7-9)28-17(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:1,2,3,5,6,4,7,14,11,8,9,15,10,16,12,17,13,18,25,26,27,19,20,21,22,23,24,28/E:(19,20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;;;s8s14;d14;s16;;s9d13;s13s17;d15;d17;s10s16;s11s18;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;1.736,-.0012,0;7.2936,.5001,0;0,1.0058,0;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;-2.3827,1.3738,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;.8677,-.9978,0;7.5457,-.8071,0;-.4327,-.2506,0;.868,2.0138,0;6.0384,2.6742,0;4.5358,.0694,0;

Duplicates CHEMBL5193749

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193749.sdf

Formula	C₁₈H₉F₃N₂O₄S
MW	406.34
InChIKey	QUTKCEJWJSUGNQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.6266
PSA	109.67
MR	96.5592
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.71358
PM7_Total_Energy_ev	-5458.47779
PM7_Electronic_Energy_ev	-35464.99399
PM7_Dipole_Debye	5.89884
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-1.533
PM7_COSMO_Area_square_ang	368.76
PM7_COSMO_Volue_cubic_ang	402.37
PM7_Electron_Affinity_ev	1.533
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.4525
PM7_Electronigativity_ev	5.4525
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.7925444890929967
OPENEYE_Name	4-oxo-~{N}-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4ccc(cc4s3)OC(F)(F)F
Canonical_SMILES	O=C(c1cc(=O)c2c(o1)cccc2)Nc1nc2c(s1)cc(cc2)OC(F)(F)F
InChI	1/C18H9F3N2O4S/c19-18(20,21)27-9-5-6-11-15(7-9)28-17(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/C18H9F3N2O4S/c19-18(20,21)27-9-5-6-11-15(7-9)28-17(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:1,2,3,5,6,4,7,14,11,8,9,15,10,16,12,17,13,18,25,26,27,19,20,21,22,23,24,28/E:(19,20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;;;s8s14;d14;s16;;s9d13;s13s17;d15;d17;s10s16;s11s18;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;1.736,-.0012,0;7.2936,.5001,0;0,1.0058,0;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;-2.3827,1.3738,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;.8677,-.9978,0;7.5457,-.8071,0;-.4327,-.2506,0;.868,2.0138,0;6.0384,2.6742,0;4.5358,.0694,0;
Duplicates	CHEMBL5193749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193749.sdf