CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8523 (3839)

Formula C₁₅H₁₆F₃N₅O₄S

MW 419.38

InChIKey LTUNNEGNEKBSEH-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.7386

PSA 131.55

MR 91.3674

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.42928

PM7_Total_Energy_ev -5744.61462

PM7_Electronic_Energy_ev -41602.78661

PM7_Dipole_Debye 3.85246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 383.74

PM7_COSMO_Volue_cubic_ang 435.02

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -5.561

PM7_Electronigativity_ev 5.561

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 3.304629301132721

OPENEYE_Name 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonyl-urea

SMILES c1ccc(c(c1)CCC(F)(F)F)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C

Canonical_SMILES COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F

InChI 1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H

InChI_3D 1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)

AuxInfo 1/1/N:11,12,1,2,3,4,13,14,7,5,6,8,10,9,15,25,26,27,16,17,19,18,20,21,22,23,24,28/E:(16,17,18)(25,26)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s5;s13;s14;d7s8;s7d9;d8s9;s8s10;s10;d10;;;s9s12;s15;s15;s15;s6s20d22d23;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;/rC:-3.4716,-6.0079,0;-3.4745,-5.0079,0;-2.607,-6.5104,0;-2.604,-4.5053,0;-1.7365,-6.0078,0;-1.7306,-5.0027,0;;.8675,-1.5027,0;1.735,0,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;-.2236,-6.8873,0;.641,-7.3899,0;1.5055,-7.8924,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;.0015,-4.0027,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;2.6025,.4974,0;2.0081,-7.0279,0;1.003,-8.7569,0;2.3701,-8.395,0;-.8646,-4.5027,0;-3.9046,-6.2579,0;-3.9079,-4.7585,0;-2.6078,-7.0104,0;-2.6055,-4.0053,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;.0277,-6.455,0;-.4748,-7.3196,0;.8923,-6.9576,0;.3897,-7.8221,0;1.3005,-2.7527,0;.4345,-4.2527,0;

Duplicates ChEBI8523

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8523.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8523.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8523.sdf

Formula	C₁₅H₁₆F₃N₅O₄S
MW	419.38
InChIKey	LTUNNEGNEKBSEH-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.7386
PSA	131.55
MR	91.3674
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.42928
PM7_Total_Energy_ev	-5744.61462
PM7_Electronic_Energy_ev	-41602.78661
PM7_Dipole_Debye	3.85246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	383.74
PM7_COSMO_Volue_cubic_ang	435.02
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-5.561
PM7_Electronigativity_ev	5.561
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	3.304629301132721
OPENEYE_Name	1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonyl-urea
SMILES	c1ccc(c(c1)CCC(F)(F)F)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C
Canonical_SMILES	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
InChI	1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H
InChI_3D	1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
AuxInfo	1/1/N:11,12,1,2,3,4,13,14,7,5,6,8,10,9,15,25,26,27,16,17,19,18,20,21,22,23,24,28/E:(16,17,18)(25,26)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s5;s13;s14;d7s8;s7d9;d8s9;s8s10;s10;d10;;;s9s12;s15;s15;s15;s6s20d22d23;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;/rC:-3.4716,-6.0079,0;-3.4745,-5.0079,0;-2.607,-6.5104,0;-2.604,-4.5053,0;-1.7365,-6.0078,0;-1.7306,-5.0027,0;;.8675,-1.5027,0;1.735,0,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;-.2236,-6.8873,0;.641,-7.3899,0;1.5055,-7.8924,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;.0015,-4.0027,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;2.6025,.4974,0;2.0081,-7.0279,0;1.003,-8.7569,0;2.3701,-8.395,0;-.8646,-4.5027,0;-3.9046,-6.2579,0;-3.9079,-4.7585,0;-2.6078,-7.0104,0;-2.6055,-4.0053,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;.0277,-6.455,0;-.4748,-7.3196,0;.8923,-6.9576,0;.3897,-7.8221,0;1.3005,-2.7527,0;.4345,-4.2527,0;
Duplicates	ChEBI8523
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8523.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8523.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8523.sdf