CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110384_t0 (11225)

Formula C₂₁H₁₈N₄O₅S

MW 438.46

InChIKey HQCQBWGAGNRHBM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 1.31

logP 6.0613

PSA 138.36

MR 120.796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.54337

PM7_Total_Energy_ev -5215.39869

PM7_Electronic_Energy_ev -42922.55438

PM7_Dipole_Debye 3.74547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -2.212

PM7_COSMO_Area_square_ang 413.4

PM7_COSMO_Volue_cubic_ang 479.8

PM7_Electron_Affinity_ev 2.212

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 6.256

PM7_Global_Hardness_ev 3.128

PM7_Global_Softness_ev 0.319693094629156

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -0.782

PM7_Electrophilicity_ev 4.558120204603581

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2[N](=O)O)NS(=O)(=O)C

InChI 1/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,9,7,8,10,15,11,12,13,16,18,19,17,14,22,23,24,25,26,27,28,29,30,31/E:(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;s13d14;s16s17;s15;s18;s25;d25;;;s19s20;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;4.3412,-2.5068,0;5.2067,-3.0077,0;3.4746,-3.0059,0;-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;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.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 CHEMBL110384_t0;CHEMBL110384_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110384_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110384_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110384_t0.sdf

Formula	C₂₁H₁₈N₄O₅S
MW	438.46
InChIKey	HQCQBWGAGNRHBM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	1.31
logP	6.0613
PSA	138.36
MR	120.796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.54337
PM7_Total_Energy_ev	-5215.39869
PM7_Electronic_Energy_ev	-42922.55438
PM7_Dipole_Debye	3.74547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-2.212
PM7_COSMO_Area_square_ang	413.4
PM7_COSMO_Volue_cubic_ang	479.8
PM7_Electron_Affinity_ev	2.212
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	6.256
PM7_Global_Hardness_ev	3.128
PM7_Global_Softness_ev	0.319693094629156
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-0.782
PM7_Electrophilicity_ev	4.558120204603581
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2[N](=O)O)NS(=O)(=O)C
InChI	1/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,9,7,8,10,15,11,12,13,16,18,19,17,14,22,23,24,25,26,27,28,29,30,31/E:(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;s13d14;s16s17;s15;s18;s25;d25;;;s19s20;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;4.3412,-2.5068,0;5.2067,-3.0077,0;3.4746,-3.0059,0;-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;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.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	CHEMBL110384_t0;CHEMBL110384_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110384_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110384_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110384_t0.sdf