CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110534_t0 (11393)

Formula C₂₄H₂₄N₄O₅S

MW 480.54

InChIKey JWTSTBXPBZXXDX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 7.2316

PSA 138.36

MR 135.217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.21072

PM7_Total_Energy_ev -5665.46834

PM7_Electronic_Energy_ev -49806.64833

PM7_Dipole_Debye 4.65361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -2.276

PM7_COSMO_Area_square_ang 470.62

PM7_COSMO_Volue_cubic_ang 545.48

PM7_Electron_Affinity_ev 2.276

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 4.656710782721663

OPENEYE_Name ~{N}-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H24N4O5S/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H25N4O5S/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26)(H,29,30)

AuxInfo 1/1/N:20,21,22,23,1,2,3,5,6,8,4,7,24,10,9,15,18,11,12,13,16,14,19,17,25,26,27,28,29,30,31,32,33,34/E:(29,30)(31,32)/F:m/E:m/CRV:28.5,34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;s20;s22;s23;s13d14;s16s17;s15;s18;s28;d28;;;s19s21;s24s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;11.6909,2.5001,0;3.2385,5.6411,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;11.4401,2.0675,0;11.9416,2.9327,0;12.1235,2.2494,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL110534_t0;CHEMBL110534_t1;CHEMBL3251517_m2_t0;CHEMBL3251517_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110534_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110534_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110534_t0.sdf

Formula	C₂₄H₂₄N₄O₅S
MW	480.54
InChIKey	JWTSTBXPBZXXDX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	7.2316
PSA	138.36
MR	135.217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.21072
PM7_Total_Energy_ev	-5665.46834
PM7_Electronic_Energy_ev	-49806.64833
PM7_Dipole_Debye	4.65361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-2.276
PM7_COSMO_Area_square_ang	470.62
PM7_COSMO_Volue_cubic_ang	545.48
PM7_Electron_Affinity_ev	2.276
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	4.656710782721663
OPENEYE_Name	~{N}-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H24N4O5S/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H25N4O5S/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26)(H,29,30)
AuxInfo	1/1/N:20,21,22,23,1,2,3,5,6,8,4,7,24,10,9,15,18,11,12,13,16,14,19,17,25,26,27,28,29,30,31,32,33,34/E:(29,30)(31,32)/F:m/E:m/CRV:28.5,34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;s20;s22;s23;s13d14;s16s17;s15;s18;s28;d28;;;s19s21;s24s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;11.6909,2.5001,0;3.2385,5.6411,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;11.4401,2.0675,0;11.9416,2.9327,0;12.1235,2.2494,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL110534_t0;CHEMBL110534_t1;CHEMBL3251517_m2_t0;CHEMBL3251517_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110534_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110534_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110534_t0.sdf