CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105966 (6238)

Formula C₂₂H₂₂N₃O₃S

MW 408.49

InChIKey WGMQEWPAWRZGLI-SMYVCTOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.168

PSA 79.69

MR 119.35

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.5673

PM7_Total_Energy_ev -4612.5204

PM7_Electronic_Energy_ev -39060.21236

PM7_Dipole_Debye 17.68939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev -5.503

PM7_COSMO_Area_square_ang 401.87

PM7_COSMO_Volue_cubic_ang 471.51

PM7_Electron_Affinity_ev 5.503

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 5.382

PM7_Global_Hardness_ev 2.691

PM7_Global_Softness_ev 0.37160906726124115

PM7_Chemical_Potential_ev -8.194

PM7_Electronigativity_ev 8.194

PM7_Back_Donation_Energy_ev -0.67275

PM7_Electrophilicity_ev 12.475220364176886

OPENEYE_Name ~{N}-[3-methoxy-4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2[n+](c2c1cccc2)C)NS(=O)(=O)C

InChI 1/C22H21N3O3S/c1-25-19-10-6-4-8-16(19)22(17-9-5-7-11-20(17)25)23-18-13-12-15(14-21(18)28-2)24-29(3,26)27/h4-14,24H,1-3H3/p+1/fC22H22N3O3S/h23H/q+1

InChI_3D 1S/C22H21N3O3S/c1-25-19-10-6-4-8-16(19)22(17-9-5-7-11-20(17)25)23-18-13-12-15(14-21(18)28-2)24-29(3,26)27/h4-14,24H,1-3H3/p+1

AuxInfo 1/5/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,16,12,13,17,14,15,19,18,24,25,23,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(16,17)(19,20)(26,27)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;;s14d15s20;s17s18;s16;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.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;1.0789,4.1328,0;2.6029,-2.5046,0;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;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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 CHEMBL105966

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105966.sdf

Formula	C₂₂H₂₂N₃O₃S
MW	408.49
InChIKey	WGMQEWPAWRZGLI-SMYVCTOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.168
PSA	79.69
MR	119.35
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.5673
PM7_Total_Energy_ev	-4612.5204
PM7_Electronic_Energy_ev	-39060.21236
PM7_Dipole_Debye	17.68939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	-5.503
PM7_COSMO_Area_square_ang	401.87
PM7_COSMO_Volue_cubic_ang	471.51
PM7_Electron_Affinity_ev	5.503
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	5.382
PM7_Global_Hardness_ev	2.691
PM7_Global_Softness_ev	0.37160906726124115
PM7_Chemical_Potential_ev	-8.194
PM7_Electronigativity_ev	8.194
PM7_Back_Donation_Energy_ev	-0.67275
PM7_Electrophilicity_ev	12.475220364176886
OPENEYE_Name	~{N}-[3-methoxy-4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2[n+](c2c1cccc2)C)NS(=O)(=O)C
InChI	1/C22H21N3O3S/c1-25-19-10-6-4-8-16(19)22(17-9-5-7-11-20(17)25)23-18-13-12-15(14-21(18)28-2)24-29(3,26)27/h4-14,24H,1-3H3/p+1/fC22H22N3O3S/h23H/q+1
InChI_3D	1S/C22H21N3O3S/c1-25-19-10-6-4-8-16(19)22(17-9-5-7-11-20(17)25)23-18-13-12-15(14-21(18)28-2)24-29(3,26)27/h4-14,24H,1-3H3/p+1
AuxInfo	1/5/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,16,12,13,17,14,15,19,18,24,25,23,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(16,17)(19,20)(26,27)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;;s14d15s20;s17s18;s16;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.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;1.0789,4.1328,0;2.6029,-2.5046,0;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;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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	CHEMBL105966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105966.sdf