CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109543 (10256)

Formula C₁₈H₁₃F₃N₂O₄S

MW 410.37

InChIKey MGFGAVKPSZALQL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.69408

PSA 115.64

MR 94.5905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.56174

PM7_Total_Energy_ev -5513.24752

PM7_Electronic_Energy_ev -36409.19322

PM7_Dipole_Debye 7.55513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -1.838

PM7_COSMO_Area_square_ang 388.19

PM7_COSMO_Volue_cubic_ang 435.98

PM7_Electron_Affinity_ev 1.838

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.8555

PM7_Electronigativity_ev 5.8555

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 4.267191070317361

OPENEYE_Name (~{Z})-2-cyano-3-hydroxy-~{N}-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

SMILES C(#N)C(=C(c1ccc(cc1)C(F)(F)F)O)C(=O)Nc2ccc(cc2)S(=O)(=O)C

Canonical_SMILES N#C/C(=C(c1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)S(=O)(=O)C

InChI 1/C18H13F3N2O4S/c1-28(26,27)14-8-6-13(7-9-14)23-17(25)15(10-22)16(24)11-2-4-12(5-3-11)18(19,20)21/h2-9,24H,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C18H13F3N2O4S/c1-28(26,27)14-8-6-13(7-9-14)23-17(25)15(10-22)16(24)11-2-4-12(5-3-11)18(19,20)21/h2-9,24H,1H3,(H,23,25)/b16-15-

AuxInfo 1/1/N:17,2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,18,25,26,27,19,20,24,21,22,23,28/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)(26,27)/F:m/E:m/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;;s11;t1;s12s16;d16;;;s15;s18;s18;s18;s13s17d22d23;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s24;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-4.4975,0;2.5996,-4.4975,0;.8646,-5.5027,0;2.5996,-5.5027,0;;0,2.0104,0;1.7321,-4,0;1.7321,-6.0104,0;.866,-1.5,0;0,-1,0;.866,-2.5,0;1.7321,-8.0104,0;0,3.0104,0;2.5981,-.5,0;1.7321,-3,0;0,-3,0;2.7321,-7.0104,0;.7321,-7.0104,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-4.2469,0;3.0322,-4.2469,0;.4308,-5.7514,0;3.0333,-5.7514,0;1.2321,-8.0104,0;2.2321,-8.0104,0;1.7321,-8.5104,0;2.1651,-2.75,0;-.866,-2,0;

Duplicates CHEMBL109543

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109543.sdf

Formula	C₁₈H₁₃F₃N₂O₄S
MW	410.37
InChIKey	MGFGAVKPSZALQL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.69408
PSA	115.64
MR	94.5905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.56174
PM7_Total_Energy_ev	-5513.24752
PM7_Electronic_Energy_ev	-36409.19322
PM7_Dipole_Debye	7.55513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-1.838
PM7_COSMO_Area_square_ang	388.19
PM7_COSMO_Volue_cubic_ang	435.98
PM7_Electron_Affinity_ev	1.838
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.8555
PM7_Electronigativity_ev	5.8555
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	4.267191070317361
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-~{N}-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	C(#N)C(=C(c1ccc(cc1)C(F)(F)F)O)C(=O)Nc2ccc(cc2)S(=O)(=O)C
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)S(=O)(=O)C
InChI	1/C18H13F3N2O4S/c1-28(26,27)14-8-6-13(7-9-14)23-17(25)15(10-22)16(24)11-2-4-12(5-3-11)18(19,20)21/h2-9,24H,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C18H13F3N2O4S/c1-28(26,27)14-8-6-13(7-9-14)23-17(25)15(10-22)16(24)11-2-4-12(5-3-11)18(19,20)21/h2-9,24H,1H3,(H,23,25)/b16-15-
AuxInfo	1/1/N:17,2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,18,25,26,27,19,20,24,21,22,23,28/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)(26,27)/F:m/E:m/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;;s11;t1;s12s16;d16;;;s15;s18;s18;s18;s13s17d22d23;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s24;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-4.4975,0;2.5996,-4.4975,0;.8646,-5.5027,0;2.5996,-5.5027,0;;0,2.0104,0;1.7321,-4,0;1.7321,-6.0104,0;.866,-1.5,0;0,-1,0;.866,-2.5,0;1.7321,-8.0104,0;0,3.0104,0;2.5981,-.5,0;1.7321,-3,0;0,-3,0;2.7321,-7.0104,0;.7321,-7.0104,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-4.2469,0;3.0322,-4.2469,0;.4308,-5.7514,0;3.0333,-5.7514,0;1.2321,-8.0104,0;2.2321,-8.0104,0;1.7321,-8.5104,0;2.1651,-2.75,0;-.866,-2,0;
Duplicates	CHEMBL109543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109543.sdf