CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191721 (2534054)

Formula C₂₁H₁₈F₃N₃O₃S

MW 449.45

InChIKey JNWTYRWBCLSJAZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.6843

PSA 96.54

MR 108.802

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.47859

PM7_Total_Energy_ev -5840.68836

PM7_Electronic_Energy_ev -46243.75369

PM7_Dipole_Debye 6.26917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 399.41

PM7_COSMO_Volue_cubic_ang 490.9

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -5.637

PM7_Electronigativity_ev 5.637

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 3.756001063829787

OPENEYE_Name 3-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)-4-(trifluoromethyl)benzamide

SMILES c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C)C(F)(F)F

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C(F)(F)F)C(=O)NCc1cccnc1

InChI 1/C21H18F3N3O3S/c1-14-4-7-17(8-5-14)31(29,30)27-19-11-16(6-9-18(19)21(22,23)24)20(28)26-13-15-3-2-10-25-12-15/h2-12,27H,13H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C21H18F3N3O3S/c1-14-4-7-17(8-5-14)31(29,30)27-19-11-16(6-9-18(19)21(22,23)24)20(28)26-13-15-3-2-10-25-12-15/h2-12,27H,13H2,1H3,(H,26,28)

AuxInfo 1/1/N:19,1,3,5,6,2,7,8,4,10,9,11,20,13,14,12,17,15,16,18,21,28,29,30,22,24,23,25,26,27,31/E:(4,5)(7,8)(22,23,24)(29,30)/F:m/E:m/CRV:31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s5d6;s3d11;s4;s9d15;s7d8;s12;s13;s14;s15;d10s11;s16;s18s20;d18;;;s21;s21;s21;s17s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s23;s24;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;6.7356,2.8748,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.7385,3.8748,0;1.7328,-.0038,0;6.0602,-3.5163,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;5.5551,-4.3794,0;6.5652,-2.6532,0;6.9232,-4.0214,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2385,3.8763,0;7.2385,3.8734,0;6.74,4.3748,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5191721

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191721.sdf

Formula	C₂₁H₁₈F₃N₃O₃S
MW	449.45
InChIKey	JNWTYRWBCLSJAZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.6843
PSA	96.54
MR	108.802
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.47859
PM7_Total_Energy_ev	-5840.68836
PM7_Electronic_Energy_ev	-46243.75369
PM7_Dipole_Debye	6.26917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	399.41
PM7_COSMO_Volue_cubic_ang	490.9
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-5.637
PM7_Electronigativity_ev	5.637
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	3.756001063829787
OPENEYE_Name	3-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)-4-(trifluoromethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C)C(F)(F)F
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C(F)(F)F)C(=O)NCc1cccnc1
InChI	1/C21H18F3N3O3S/c1-14-4-7-17(8-5-14)31(29,30)27-19-11-16(6-9-18(19)21(22,23)24)20(28)26-13-15-3-2-10-25-12-15/h2-12,27H,13H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C21H18F3N3O3S/c1-14-4-7-17(8-5-14)31(29,30)27-19-11-16(6-9-18(19)21(22,23)24)20(28)26-13-15-3-2-10-25-12-15/h2-12,27H,13H2,1H3,(H,26,28)
AuxInfo	1/1/N:19,1,3,5,6,2,7,8,4,10,9,11,20,13,14,12,17,15,16,18,21,28,29,30,22,24,23,25,26,27,31/E:(4,5)(7,8)(22,23,24)(29,30)/F:m/E:m/CRV:31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s5d6;s3d11;s4;s9d15;s7d8;s12;s13;s14;s15;d10s11;s16;s18s20;d18;;;s21;s21;s21;s17s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s23;s24;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;6.7356,2.8748,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.7385,3.8748,0;1.7328,-.0038,0;6.0602,-3.5163,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;5.5551,-4.3794,0;6.5652,-2.6532,0;6.9232,-4.0214,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2385,3.8763,0;7.2385,3.8734,0;6.74,4.3748,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5191721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191721.sdf