CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108345 (8908)

Formula C₂₅H₂₆N₄O₄S

MW 478.56

InChIKey FTXKMHUVJHUNHC-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 6.5501

PSA 117.8

MR 137.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.29473

PM7_Total_Energy_ev -5523.51428

PM7_Electronic_Energy_ev -49766.87068

PM7_Dipole_Debye 4.52063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 478.4

PM7_COSMO_Volue_cubic_ang 552.18

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 6.452

PM7_Global_Hardness_ev 3.226

PM7_Global_Softness_ev 0.30998140111593303

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.8065

PM7_Electrophilicity_ev 3.686473806571606

OPENEYE_Name ~{N}-[9-[2-methoxy-4-(propylsulfonylamino)anilino]acridin-3-yl]acetamide

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

Canonical_SMILES CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C25H26N4O4S/c1-4-13-34(31,32)29-18-10-12-22(24(15-18)33-3)28-25-19-7-5-6-8-21(19)27-23-14-17(26-16(2)30)9-11-20(23)25/h5-12,14-15,29H,4,13H2,1-3H3,(H,26,30)(H,27,28)/f/h26,28H

InChI_3D 1S/C25H26N4O4S/c1-4-13-34(31,32)29-18-10-12-22(24(15-18)33-3)28-25-19-7-5-6-8-21(19)27-23-14-17(26-16(2)30)9-11-20(23)25/h5-12,14-15,29H,4,13H2,1-3H3,(H,26,30)(H,27,28)

AuxInfo 1/1/N:22,21,23,24,1,2,3,5,6,7,4,8,25,9,10,20,15,16,11,12,13,17,14,19,18,28,26,27,29,30,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;s20;;;s22;s24;s13d14;s17s18;s15s20;s16;d20;;;s19s23;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.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;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9478,-1.0071,0;7.8134,-1.508,0;-2.215,8.982,0;1.9365,5.6376,0;-2.2079,7.982,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-2.1867,4.9821,0;6.9489,-.0071,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-1.715,8.9855,0;-2.715,8.9784,0;-2.2185,9.482,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-2.7079,7.9785,0;-1.7079,7.9855,0;-2.7008,6.9785,0;-1.7008,6.9856,0;3.0289,2.5078,0;6.0808,-2.0062,0;-2.6179,4.729,0;

Duplicates CHEMBL108345;CHEMBL3251491_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108345.sdf

Formula	C₂₅H₂₆N₄O₄S
MW	478.56
InChIKey	FTXKMHUVJHUNHC-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	6.5501
PSA	117.8
MR	137.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.29473
PM7_Total_Energy_ev	-5523.51428
PM7_Electronic_Energy_ev	-49766.87068
PM7_Dipole_Debye	4.52063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	478.4
PM7_COSMO_Volue_cubic_ang	552.18
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	6.452
PM7_Global_Hardness_ev	3.226
PM7_Global_Softness_ev	0.30998140111593303
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.8065
PM7_Electrophilicity_ev	3.686473806571606
OPENEYE_Name	~{N}-[9-[2-methoxy-4-(propylsulfonylamino)anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C25H26N4O4S/c1-4-13-34(31,32)29-18-10-12-22(24(15-18)33-3)28-25-19-7-5-6-8-21(19)27-23-14-17(26-16(2)30)9-11-20(23)25/h5-12,14-15,29H,4,13H2,1-3H3,(H,26,30)(H,27,28)/f/h26,28H
InChI_3D	1S/C25H26N4O4S/c1-4-13-34(31,32)29-18-10-12-22(24(15-18)33-3)28-25-19-7-5-6-8-21(19)27-23-14-17(26-16(2)30)9-11-20(23)25/h5-12,14-15,29H,4,13H2,1-3H3,(H,26,30)(H,27,28)
AuxInfo	1/1/N:22,21,23,24,1,2,3,5,6,7,4,8,25,9,10,20,15,16,11,12,13,17,14,19,18,28,26,27,29,30,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;s20;;;s22;s24;s13d14;s17s18;s15s20;s16;d20;;;s19s23;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.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;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9478,-1.0071,0;7.8134,-1.508,0;-2.215,8.982,0;1.9365,5.6376,0;-2.2079,7.982,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-2.1867,4.9821,0;6.9489,-.0071,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-1.715,8.9855,0;-2.715,8.9784,0;-2.2185,9.482,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-2.7079,7.9785,0;-1.7079,7.9855,0;-2.7008,6.9785,0;-1.7008,6.9856,0;3.0289,2.5078,0;6.0808,-2.0062,0;-2.6179,4.729,0;
Duplicates	CHEMBL108345;CHEMBL3251491_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108345.sdf