CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192606 (106162)

Formula C₁₆H₁₁F₃N₂OS₂

MW 368.4

InChIKey PLCZRVQCNCDWLT-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.3623

PSA 95.53

MR 90.5572

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.11042

PM7_Total_Energy_ev -4532.17741

PM7_Electronic_Energy_ev -29363.39313

PM7_Dipole_Debye 6.3972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 344.05

PM7_COSMO_Volue_cubic_ang 380.65

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.195429942220388

OPENEYE_Name ~{N}-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-(trifluoromethyl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(c2)sc(n3)SC)C(F)(F)F

Canonical_SMILES CSc1nc2c(s1)cc(cc2)NC(=O)c1ccccc1C(F)(F)F

InChI 1/C16H11F3N2OS2/c1-23-15-21-12-7-6-9(8-13(12)24-15)20-14(22)10-4-2-3-5-11(10)16(17,18)19/h2-8H,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C16H11F3N2OS2/c1-23-15-21-12-7-6-9(8-13(12)24-15)20-14(22)10-4-2-3-5-11(10)16(17,18)19/h2-8H,1H3,(H,20,22)

AuxInfo 1/1/N:15,1,2,3,4,6,5,7,11,8,9,10,12,14,13,16,20,21,22,18,17,19,24,23/E:(17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOFFFSSHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;s8;;s9;s10d13;s11s14;d14;s16;s16;s16;s12s13;s13s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/rC:-4.1177,3.3739,0;-4.9852,2.8764,0;-3.2502,2.8764,0;-4.9852,1.8712,0;.868,-.4978,0;;.868,1.5138,0;-3.2502,1.8712,0;-4.1177,1.3635,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-1.732,1.0007,0;4.7857,1.3684,0;-4.1177,.3635,0;2.6938,-.3125,0;-.8675,1.5032,0;-1.7291,.0007,0;-5.1177,.3635,0;-3.1177,.3635,0;-4.1177,-.6365,0;2.6938,1.3169,0;4.2858,.5024,0;-4.1177,3.8739,0;-5.4178,3.127,0;-2.8175,3.127,0;-5.4189,1.6225,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;-.869,2.0032,0;

Duplicates ChEBI192606

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192606.sdf

Formula	C₁₆H₁₁F₃N₂OS₂
MW	368.4
InChIKey	PLCZRVQCNCDWLT-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.3623
PSA	95.53
MR	90.5572
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.11042
PM7_Total_Energy_ev	-4532.17741
PM7_Electronic_Energy_ev	-29363.39313
PM7_Dipole_Debye	6.3972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	344.05
PM7_COSMO_Volue_cubic_ang	380.65
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.195429942220388
OPENEYE_Name	~{N}-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-(trifluoromethyl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(c2)sc(n3)SC)C(F)(F)F
Canonical_SMILES	CSc1nc2c(s1)cc(cc2)NC(=O)c1ccccc1C(F)(F)F
InChI	1/C16H11F3N2OS2/c1-23-15-21-12-7-6-9(8-13(12)24-15)20-14(22)10-4-2-3-5-11(10)16(17,18)19/h2-8H,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C16H11F3N2OS2/c1-23-15-21-12-7-6-9(8-13(12)24-15)20-14(22)10-4-2-3-5-11(10)16(17,18)19/h2-8H,1H3,(H,20,22)
AuxInfo	1/1/N:15,1,2,3,4,6,5,7,11,8,9,10,12,14,13,16,20,21,22,18,17,19,24,23/E:(17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOFFFSSHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;s8;;s9;s10d13;s11s14;d14;s16;s16;s16;s12s13;s13s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/rC:-4.1177,3.3739,0;-4.9852,2.8764,0;-3.2502,2.8764,0;-4.9852,1.8712,0;.868,-.4978,0;;.868,1.5138,0;-3.2502,1.8712,0;-4.1177,1.3635,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-1.732,1.0007,0;4.7857,1.3684,0;-4.1177,.3635,0;2.6938,-.3125,0;-.8675,1.5032,0;-1.7291,.0007,0;-5.1177,.3635,0;-3.1177,.3635,0;-4.1177,-.6365,0;2.6938,1.3169,0;4.2858,.5024,0;-4.1177,3.8739,0;-5.4178,3.127,0;-2.8175,3.127,0;-5.4189,1.6225,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;-.869,2.0032,0;
Duplicates	ChEBI192606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192606.sdf