CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188795 (2530790)

Formula C₂₁H₁₈F₃N₃O₄S

MW 465.45

InChIKey IGCLJIHOIJKOOL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.5641

PSA 105.77

MR 110.483

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.24523

PM7_Total_Energy_ev -6136.12441

PM7_Electronic_Energy_ev -47277.36883

PM7_Dipole_Debye 5.45543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 418.61

PM7_COSMO_Volue_cubic_ang 504.48

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 3.2931449480642114

OPENEYE_Name 4-methyl-~{N}-(3-pyridylmethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide

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

Canonical_SMILES Cc1ccc(cc1NS(=O)(=O)c1ccc(cc1)OC(F)(F)F)C(=O)NCc1cccnc1

InChI 1/C21H18F3N3O4S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27-32(29,30)18-8-6-17(7-9-18)31-21(22,23)24/h2-12,27H,13H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C21H18F3N3O4S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27-32(29,30)18-8-6-17(7-9-18)31-21(22,23)24/h2-12,27H,13H2,1H3,(H,26,28)

AuxInfo 1/1/N:19,1,3,4,2,5,6,7,8,10,9,11,20,14,13,12,16,17,15,18,21,29,30,31,22,24,23,25,26,27,28,32/E:(6,7)(8,9)(22,23,24)(29,30)/F:m/E:m/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;s13;;d10s11;s15;s18s20;d18;;;s16s21;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;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;1.7328,-.0038,0;5.8761,5.1273,0;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;6.7407,4.6248,0;5.3736,4.2628,0;6.3786,5.9919,0;5.0116,5.6298,0;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;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5188795

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188795.sdf

Formula	C₂₁H₁₈F₃N₃O₄S
MW	465.45
InChIKey	IGCLJIHOIJKOOL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.5641
PSA	105.77
MR	110.483
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.24523
PM7_Total_Energy_ev	-6136.12441
PM7_Electronic_Energy_ev	-47277.36883
PM7_Dipole_Debye	5.45543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	418.61
PM7_COSMO_Volue_cubic_ang	504.48
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	3.2931449480642114
OPENEYE_Name	4-methyl-~{N}-(3-pyridylmethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)OC(F)(F)F)C
Canonical_SMILES	Cc1ccc(cc1NS(=O)(=O)c1ccc(cc1)OC(F)(F)F)C(=O)NCc1cccnc1
InChI	1/C21H18F3N3O4S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27-32(29,30)18-8-6-17(7-9-18)31-21(22,23)24/h2-12,27H,13H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C21H18F3N3O4S/c1-14-4-5-16(20(28)26-13-15-3-2-10-25-12-15)11-19(14)27-32(29,30)18-8-6-17(7-9-18)31-21(22,23)24/h2-12,27H,13H2,1H3,(H,26,28)
AuxInfo	1/1/N:19,1,3,4,2,5,6,7,8,10,9,11,20,14,13,12,16,17,15,18,21,29,30,31,22,24,23,25,26,27,28,32/E:(6,7)(8,9)(22,23,24)(29,30)/F:m/E:m/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;s13;;d10s11;s15;s18s20;d18;;;s16s21;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;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;1.7328,-.0038,0;5.8761,5.1273,0;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;6.7407,4.6248,0;5.3736,4.2628,0;6.3786,5.9919,0;5.0116,5.6298,0;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;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5188795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188795.sdf