CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108567 (9179)

Formula C₂₂H₁₉ClN₄O₄S

MW 470.93

InChIKey NPEMQTFCLPLGGM-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 6.1911

PSA 131.79

MR 126.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.41801

PM7_Total_Energy_ev -5327.05499

PM7_Electronic_Energy_ev -45605.59635

PM7_Dipole_Debye 3.14442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -2.133

PM7_COSMO_Area_square_ang 424.94

PM7_COSMO_Volue_cubic_ang 509.27

PM7_Electron_Affinity_ev 2.133

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 6.302

PM7_Global_Hardness_ev 3.151

PM7_Global_Softness_ev 0.317359568390987

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -0.78775

PM7_Electrophilicity_ev 4.43044366867661

OPENEYE_Name 1-chloro-9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3c(n2)c(ccc3Cl)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1c(Cl)ccc2C(=O)N)NS(=O)(=O)C

InChI 1/C22H19ClN4O4S/c1-31-18-11-12(27-32(2,29)30)7-10-17(18)26-20-13-5-3-4-6-16(13)25-21-14(22(24)28)8-9-15(23)19(20)21/h3-11,27H,1-2H3,(H2,24,28)(H,25,26)/f/h26H,24H2

InChI_3D 1S/C22H19ClN4O4S/c1-31-18-11-12(27-32(2,29)30)7-10-17(18)26-20-13-5-3-4-6-16(13)25-21-14(22(24)28)8-9-15(23)19(20)21/h3-11,27H,1-2H3,(H2,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,1,2,3,5,6,4,8,7,9,15,10,12,19,13,16,18,11,17,14,20,32,24,23,25,26,27,28,29,30,31/E:(29,30)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;s4;;d3;;d4;d5s10;s11s12;s6d9;s7;s10d11;s9d16;d8s11;s12;;;s13d14;s20;s16s17;s15;d20;;;s18s21;s22s26d28d29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2154,.0028,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3415,.5094,0;4.3412,-2.5068,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;-2.1867,4.9821,0;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;4.3398,1.5094,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,.2525,0;.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;5.6399,-2.7581,0;5.2062,-3.5077,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL108567

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108567.sdf

Formula	C₂₂H₁₉ClN₄O₄S
MW	470.93
InChIKey	NPEMQTFCLPLGGM-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	6.1911
PSA	131.79
MR	126.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.41801
PM7_Total_Energy_ev	-5327.05499
PM7_Electronic_Energy_ev	-45605.59635
PM7_Dipole_Debye	3.14442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-2.133
PM7_COSMO_Area_square_ang	424.94
PM7_COSMO_Volue_cubic_ang	509.27
PM7_Electron_Affinity_ev	2.133
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	6.302
PM7_Global_Hardness_ev	3.151
PM7_Global_Softness_ev	0.317359568390987
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-0.78775
PM7_Electrophilicity_ev	4.43044366867661
OPENEYE_Name	1-chloro-9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)c(ccc3Cl)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1c(Cl)ccc2C(=O)N)NS(=O)(=O)C
InChI	1/C22H19ClN4O4S/c1-31-18-11-12(27-32(2,29)30)7-10-17(18)26-20-13-5-3-4-6-16(13)25-21-14(22(24)28)8-9-15(23)19(20)21/h3-11,27H,1-2H3,(H2,24,28)(H,25,26)/f/h26H,24H2
InChI_3D	1S/C22H19ClN4O4S/c1-31-18-11-12(27-32(2,29)30)7-10-17(18)26-20-13-5-3-4-6-16(13)25-21-14(22(24)28)8-9-15(23)19(20)21/h3-11,27H,1-2H3,(H2,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,1,2,3,5,6,4,8,7,9,15,10,12,19,13,16,18,11,17,14,20,32,24,23,25,26,27,28,29,30,31/E:(29,30)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;s4;;d3;;d4;d5s10;s11s12;s6d9;s7;s10d11;s9d16;d8s11;s12;;;s13d14;s20;s16s17;s15;d20;;;s18s21;s22s26d28d29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2154,.0028,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3415,.5094,0;4.3412,-2.5068,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;-2.1867,4.9821,0;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;4.3398,1.5094,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,.2525,0;.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;5.6399,-2.7581,0;5.2062,-3.5077,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL108567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108567.sdf