CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110143 (10941)

Formula C₂₂H₁₈F₃N₃O₃S

MW 461.46

InChIKey XHBMXGZTFHERDB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 6.7573

PSA 88.7

MR 118.556

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.96841

PM7_Total_Energy_ev -5962.35766

PM7_Electronic_Energy_ev -46518.23762

PM7_Dipole_Debye 2.94607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -2.092

PM7_COSMO_Area_square_ang 423.86

PM7_COSMO_Volue_cubic_ang 497.19

PM7_Electron_Affinity_ev 2.092

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 6.27

PM7_Global_Hardness_ev 3.135

PM7_Global_Softness_ev 0.3189792663476874

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.78375

PM7_Electrophilicity_ev 4.357500637958533

OPENEYE_Name ~{N}-[3-methoxy-4-[[3-(trifluoromethyl)acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)C(F)(F)F)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)C(F)(F)F)NS(=O)(=O)C

InChI 1/C22H18F3N3O3S/c1-31-20-12-14(28-32(2,29)30)8-10-18(20)27-21-15-5-3-4-6-17(15)26-19-11-13(22(23,24)25)7-9-16(19)21/h3-12,28H,1-2H3,(H,26,27)/f/h27H

InChI_3D 1S/C22H18F3N3O3S/c1-31-20-12-14(28-32(2,29)30)8-10-18(20)27-21-15-5-3-4-6-17(15)26-19-11-13(22(23,24)25)7-9-16(19)21/h3-12,28H,1-2H3,(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,6,5,7,4,8,9,10,13,16,11,12,14,17,15,19,18,22,29,30,31,23,24,25,26,27,28,32/E:(23,24,25)(29,30)/F:m/E:m/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;s13;s14d15;s17s18;s16;;;s19s20;s22;s22;s22;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0813,-1.5062,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;6.5822,-.6407,0;5.5804,-2.3717,0;6.9468,-2.0071,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL110143

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110143.sdf

Formula	C₂₂H₁₈F₃N₃O₃S
MW	461.46
InChIKey	XHBMXGZTFHERDB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	6.7573
PSA	88.7
MR	118.556
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.96841
PM7_Total_Energy_ev	-5962.35766
PM7_Electronic_Energy_ev	-46518.23762
PM7_Dipole_Debye	2.94607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-2.092
PM7_COSMO_Area_square_ang	423.86
PM7_COSMO_Volue_cubic_ang	497.19
PM7_Electron_Affinity_ev	2.092
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	6.27
PM7_Global_Hardness_ev	3.135
PM7_Global_Softness_ev	0.3189792663476874
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.78375
PM7_Electrophilicity_ev	4.357500637958533
OPENEYE_Name	~{N}-[3-methoxy-4-[[3-(trifluoromethyl)acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)C(F)(F)F)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)C(F)(F)F)NS(=O)(=O)C
InChI	1/C22H18F3N3O3S/c1-31-20-12-14(28-32(2,29)30)8-10-18(20)27-21-15-5-3-4-6-17(15)26-19-11-13(22(23,24)25)7-9-16(19)21/h3-12,28H,1-2H3,(H,26,27)/f/h27H
InChI_3D	1S/C22H18F3N3O3S/c1-31-20-12-14(28-32(2,29)30)8-10-18(20)27-21-15-5-3-4-6-17(15)26-19-11-13(22(23,24)25)7-9-16(19)21/h3-12,28H,1-2H3,(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,6,5,7,4,8,9,10,13,16,11,12,14,17,15,19,18,22,29,30,31,23,24,25,26,27,28,32/E:(23,24,25)(29,30)/F:m/E:m/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;s13;s14d15;s17s18;s16;;;s19s20;s22;s22;s22;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0813,-1.5062,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;6.5822,-.6407,0;5.5804,-2.3717,0;6.9468,-2.0071,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL110143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110143.sdf