CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106566 (6937)

Formula C₂₂H₂₁N₃O₄S

MW 423.49

InChIKey AAOOYQDEFXSCRN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 5.7471

PSA 97.93

MR 120.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.79858

PM7_Total_Energy_ev -4900.18413

PM7_Electronic_Energy_ev -42078.7084

PM7_Dipole_Debye 0.38774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.989

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 398.18

PM7_COSMO_Volue_cubic_ang 480.67

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 7.989

PM7_Energy_Gap_ev 6.445

PM7_Global_Hardness_ev 3.2225

PM7_Global_Softness_ev 0.3103180760279286

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.805625

PM7_Electrophilicity_ev 3.525139216446858

OPENEYE_Name ~{N}-[3-methoxy-4-[(1-methoxyacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3c(n2)cccc3OC)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1c(OC)ccc2)NS(=O)(=O)C

InChI 1/C22H21N3O4S/c1-28-19-10-6-9-18-21(19)22(15-7-4-5-8-16(15)23-18)24-17-12-11-14(13-20(17)29-2)25-30(3,26)27/h4-13,25H,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H21N3O4S/c1-28-19-10-6-9-18-21(19)22(15-7-4-5-8-16(15)23-18)24-17-12-11-14(13-20(17)29-2)25-30(3,26)27/h4-13,25H,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,9,7,8,10,15,11,13,16,14,18,19,12,17,23,24,25,26,27,28,29,30/E:(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4;;d5s11;s6s12;s7d10;s8;s11d12;d9s12;s10d16;;;;s13d14;s16s17;s15;;;s18s20;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;5.2154,.0028,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3415,.5094,0;1.0789,4.1328,0;5.2049,2.0109,0;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;-3.1937,5.975,0;-1.1938,5.9891,0;4.3398,1.5094,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,.2525,0;.1984,5.1253,0;5.4557,1.5783,0;4.9542,2.4435,0;5.6375,2.2616,0;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 CHEMBL106566

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106566.sdf

Formula	C₂₂H₂₁N₃O₄S
MW	423.49
InChIKey	AAOOYQDEFXSCRN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	5.7471
PSA	97.93
MR	120.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.79858
PM7_Total_Energy_ev	-4900.18413
PM7_Electronic_Energy_ev	-42078.7084
PM7_Dipole_Debye	0.38774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.989
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	398.18
PM7_COSMO_Volue_cubic_ang	480.67
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	7.989
PM7_Energy_Gap_ev	6.445
PM7_Global_Hardness_ev	3.2225
PM7_Global_Softness_ev	0.3103180760279286
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.805625
PM7_Electrophilicity_ev	3.525139216446858
OPENEYE_Name	~{N}-[3-methoxy-4-[(1-methoxyacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3c(n2)cccc3OC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1c(OC)ccc2)NS(=O)(=O)C
InChI	1/C22H21N3O4S/c1-28-19-10-6-9-18-21(19)22(15-7-4-5-8-16(15)23-18)24-17-12-11-14(13-20(17)29-2)25-30(3,26)27/h4-13,25H,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H21N3O4S/c1-28-19-10-6-9-18-21(19)22(15-7-4-5-8-16(15)23-18)24-17-12-11-14(13-20(17)29-2)25-30(3,26)27/h4-13,25H,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,9,7,8,10,15,11,13,16,14,18,19,12,17,23,24,25,26,27,28,29,30/E:(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4;;d5s11;s6s12;s7d10;s8;s11d12;d9s12;s10d16;;;;s13d14;s16s17;s15;;;s18s20;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;5.2154,.0028,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3415,.5094,0;1.0789,4.1328,0;5.2049,2.0109,0;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;-3.1937,5.975,0;-1.1938,5.9891,0;4.3398,1.5094,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,.2525,0;.1984,5.1253,0;5.4557,1.5783,0;4.9542,2.4435,0;5.6375,2.2616,0;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	CHEMBL106566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106566.sdf