CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106308 (6635)

Formula C₂₇H₂₃N₃O₃S

MW 469.56

InChIKey JSOQDHUXTPVCPG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 7.4055

PSA 88.7

MR 138.99

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.08969

PM7_Total_Energy_ev -5245.9878

PM7_Electronic_Energy_ev -46969.11285

PM7_Dipole_Debye 2.09862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 460.81

PM7_COSMO_Volue_cubic_ang 543.76

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 6.431

PM7_Global_Hardness_ev 3.2155

PM7_Global_Softness_ev 0.3109936246306951

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.803875

PM7_Electrophilicity_ev 3.7464425828020524

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

SMILES c1ccc(cc1)c2cccc3c2nc4ccccc4c3Nc5ccc(cc5OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2c1ccccc1)NS(=O)(=O)C

InChI 1/C27H23N3O3S/c1-33-25-17-19(30-34(2,31)32)15-16-24(25)29-27-21-11-6-7-14-23(21)28-26-20(12-8-13-22(26)27)18-9-4-3-5-10-18/h3-17,30H,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H23N3O3S/c1-33-25-17-19(30-34(2,31)32)15-16-24(25)29-27-21-11-6-7-14-23(21)28-26-20(12-8-13-22(26)27)18-9-4-3-5-10-18/h3-17,30H,1-2H3,(H,28,29)

AuxInfo 1/1/N:26,27,1,3,4,2,5,6,9,10,7,11,8,12,13,14,15,18,22,19,16,17,20,23,25,21,24,28,29,30,31,32,33,34/E:(4,5)(9,10)(31,32)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s6;s5;;d13;;d7;s8;d9s10;d11s18;d12s16;s17s19;s13d15;s14;s16d17;s15d23;;;s20d21;s23s24;s22;;;s25s26;s27s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s29;s30;/rC:4.3391,-4.5172,0;;3.4721,-4.0188,0;5.2071,-4.0206,0;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;3.4731,-3.0136,0;5.2081,-3.0154,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3412,-2.5068,0;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;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;4.3386,-5.0172,0;-.4337,.2487,0;3.0392,-4.269,0;5.6395,-4.2717,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;3.0397,-2.7644,0;5.6421,-2.7671,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.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 CHEMBL106308

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106308.sdf

Formula	C₂₇H₂₃N₃O₃S
MW	469.56
InChIKey	JSOQDHUXTPVCPG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	7.4055
PSA	88.7
MR	138.99
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.08969
PM7_Total_Energy_ev	-5245.9878
PM7_Electronic_Energy_ev	-46969.11285
PM7_Dipole_Debye	2.09862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	460.81
PM7_COSMO_Volue_cubic_ang	543.76
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	6.431
PM7_Global_Hardness_ev	3.2155
PM7_Global_Softness_ev	0.3109936246306951
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.803875
PM7_Electrophilicity_ev	3.7464425828020524
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-phenylacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)c2cccc3c2nc4ccccc4c3Nc5ccc(cc5OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2c1ccccc1)NS(=O)(=O)C
InChI	1/C27H23N3O3S/c1-33-25-17-19(30-34(2,31)32)15-16-24(25)29-27-21-11-6-7-14-23(21)28-26-20(12-8-13-22(26)27)18-9-4-3-5-10-18/h3-17,30H,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H23N3O3S/c1-33-25-17-19(30-34(2,31)32)15-16-24(25)29-27-21-11-6-7-14-23(21)28-26-20(12-8-13-22(26)27)18-9-4-3-5-10-18/h3-17,30H,1-2H3,(H,28,29)
AuxInfo	1/1/N:26,27,1,3,4,2,5,6,9,10,7,11,8,12,13,14,15,18,22,19,16,17,20,23,25,21,24,28,29,30,31,32,33,34/E:(4,5)(9,10)(31,32)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s6;s5;;d13;;d7;s8;d9s10;d11s18;d12s16;s17s19;s13d15;s14;s16d17;s15d23;;;s20d21;s23s24;s22;;;s25s26;s27s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s29;s30;/rC:4.3391,-4.5172,0;;3.4721,-4.0188,0;5.2071,-4.0206,0;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;3.4731,-3.0136,0;5.2081,-3.0154,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3412,-2.5068,0;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;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;4.3386,-5.0172,0;-.4337,.2487,0;3.0392,-4.269,0;5.6395,-4.2717,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;3.0397,-2.7644,0;5.6421,-2.7671,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.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	CHEMBL106308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106308.sdf