CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110187 (11000)

Formula C₂₂H₁₉F₃N₄O₃S

MW 476.48

InChIKey JIMUNXVPDAGXFM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 6.9207

PSA 114.72

MR 122.961

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.89561

PM7_Total_Energy_ev -6161.95303

PM7_Electronic_Energy_ev -49598.51602

PM7_Dipole_Debye 1.04754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -2.029

PM7_COSMO_Area_square_ang 433.47

PM7_COSMO_Volue_cubic_ang 511.96

PM7_Electron_Affinity_ev 2.029

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 6.062

PM7_Global_Hardness_ev 3.031

PM7_Global_Softness_ev 0.32992411745298583

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.75775

PM7_Electrophilicity_ev 4.223622566809634

OPENEYE_Name ~{N}-[4-[[2-amino-3-(trifluoromethyl)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cc(c(cc3n2)C(F)(F)F)N)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cc(N)c(c2)C(F)(F)F)NS(=O)(=O)C

InChI 1/C22H19F3N4O3S/c1-32-20-9-12(29-33(2,30)31)7-8-18(20)28-21-13-5-3-4-6-17(13)27-19-11-15(22(23,24)25)16(26)10-14(19)21/h3-11,29H,26H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C22H19F3N4O3S/c1-32-20-9-12(29-33(2,30)31)7-8-18(20)28-21-13-5-3-4-6-17(13)27-19-11-15(22(23,24)25)16(26)10-14(19)21/h3-11,29H,26H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,9,7,8,15,10,11,12,17,13,16,14,19,18,22,30,31,32,24,23,25,26,27,28,29,33/E:(23,24,25)(30,31)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8;d4s10;s8s11;s5d9;s6;d7s12;s10d11;s9d16;;;s12;s13d14;s17;s16s18;s15;;;s19s20;s22;s22;s22;s21s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;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;5.2154,.0028,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;6.7304,-1.8819,0;2.6038,-1.5046,0;6.0818,.5022,0;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;7.2313,-1.0164,0;6.2295,-2.7474,0;7.5959,-2.3828,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;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;6.0821,1.0022,0;6.5146,.2519,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL110187

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110187.sdf

Formula	C₂₂H₁₉F₃N₄O₃S
MW	476.48
InChIKey	JIMUNXVPDAGXFM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	6.9207
PSA	114.72
MR	122.961
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.89561
PM7_Total_Energy_ev	-6161.95303
PM7_Electronic_Energy_ev	-49598.51602
PM7_Dipole_Debye	1.04754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-2.029
PM7_COSMO_Area_square_ang	433.47
PM7_COSMO_Volue_cubic_ang	511.96
PM7_Electron_Affinity_ev	2.029
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	6.062
PM7_Global_Hardness_ev	3.031
PM7_Global_Softness_ev	0.32992411745298583
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.75775
PM7_Electrophilicity_ev	4.223622566809634
OPENEYE_Name	~{N}-[4-[[2-amino-3-(trifluoromethyl)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(c(cc3n2)C(F)(F)F)N)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cc(N)c(c2)C(F)(F)F)NS(=O)(=O)C
InChI	1/C22H19F3N4O3S/c1-32-20-9-12(29-33(2,30)31)7-8-18(20)28-21-13-5-3-4-6-17(13)27-19-11-15(22(23,24)25)16(26)10-14(19)21/h3-11,29H,26H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C22H19F3N4O3S/c1-32-20-9-12(29-33(2,30)31)7-8-18(20)28-21-13-5-3-4-6-17(13)27-19-11-15(22(23,24)25)16(26)10-14(19)21/h3-11,29H,26H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,9,7,8,15,10,11,12,17,13,16,14,19,18,22,30,31,32,24,23,25,26,27,28,29,33/E:(23,24,25)(30,31)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8;d4s10;s8s11;s5d9;s6;d7s12;s10d11;s9d16;;;s12;s13d14;s17;s16s18;s15;;;s19s20;s22;s22;s22;s21s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;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;5.2154,.0028,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;6.7304,-1.8819,0;2.6038,-1.5046,0;6.0818,.5022,0;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;7.2313,-1.0164,0;6.2295,-2.7474,0;7.5959,-2.3828,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;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;6.0821,1.0022,0;6.5146,.2519,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL110187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110187.sdf