CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108965 (9596)

Formula C₂₂H₂₀ClN₃O₄S

MW 457.93

InChIKey SJYLUALWWVEWRG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

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 3.48

logP 6.4005

PSA 97.93

MR 125.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.5688

PM7_Total_Energy_ev -5153.66701

PM7_Electronic_Energy_ev -43420.76545

PM7_Dipole_Debye 4.8632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -1.882

PM7_COSMO_Area_square_ang 432.17

PM7_COSMO_Volue_cubic_ang 501.07

PM7_Electron_Affinity_ev 1.882

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 6.238

PM7_Global_Hardness_ev 3.119

PM7_Global_Softness_ev 0.3206155819172812

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.77975

PM7_Electrophilicity_ev 4.009298012183392

OPENEYE_Name ~{N}-[4-[(6-chloro-2-methoxy-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4OC)NS(=O)(=O)C)Cl

Canonical_SMILES COc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cc(cc1)Cl

InChI 1/C22H20ClN3O4S/c1-29-15-6-9-18-17(12-15)22(16-7-4-13(23)10-20(16)24-18)25-19-8-5-14(11-21(19)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H20ClN3O4S/c1-29-15-6-9-18-17(12-15)22(16-7-4-13(23)10-20(16)24-18)25-19-8-5-14(11-21(19)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,6,3,5,1,4,2,8,9,7,19,14,17,10,11,12,15,13,18,16,31,23,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;d1;;;;s1;s7;s2s11;s8d10;s3d9;s4;s10d11;s5d7;s9d15;s6d8;;;;d12s13;s15s16;s14;;;s17s20;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:.8679,.5079,0;4.3422,-1.5068,0;-.6564,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;;4.3415,.5094,0;.8679,-1.5033,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;5.2154,.0028,0;1.0789,4.1328,0;0,-1.0057,0;6.0824,1.5022,0;2.811,4.1425,0;-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;6.0818,.5022,0;1.9421,4.6376,0;-2.1937,5.982,0;-.8653,-1.507,0;.8679,1.0079,0;4.3417,-2.0068,0;-1.088,2.8654,0;.213,2.1202,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;.1984,5.1253,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;2.5634,3.7081,0;3.0585,4.5769,0;3.2454,3.895,0;-2.7008,6.9785,0;-1.7008,6.9856,0;-2.2043,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL108965

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108965.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108965.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108965.sdf

Formula	C₂₂H₂₀ClN₃O₄S
MW	457.93
InChIKey	SJYLUALWWVEWRG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
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	3.48
logP	6.4005
PSA	97.93
MR	125.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.5688
PM7_Total_Energy_ev	-5153.66701
PM7_Electronic_Energy_ev	-43420.76545
PM7_Dipole_Debye	4.8632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-1.882
PM7_COSMO_Area_square_ang	432.17
PM7_COSMO_Volue_cubic_ang	501.07
PM7_Electron_Affinity_ev	1.882
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	6.238
PM7_Global_Hardness_ev	3.119
PM7_Global_Softness_ev	0.3206155819172812
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.77975
PM7_Electrophilicity_ev	4.009298012183392
OPENEYE_Name	~{N}-[4-[(6-chloro-2-methoxy-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4OC)NS(=O)(=O)C)Cl
Canonical_SMILES	COc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cc(cc1)Cl
InChI	1/C22H20ClN3O4S/c1-29-15-6-9-18-17(12-15)22(16-7-4-13(23)10-20(16)24-18)25-19-8-5-14(11-21(19)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H20ClN3O4S/c1-29-15-6-9-18-17(12-15)22(16-7-4-13(23)10-20(16)24-18)25-19-8-5-14(11-21(19)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,6,3,5,1,4,2,8,9,7,19,14,17,10,11,12,15,13,18,16,31,23,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;d1;;;;s1;s7;s2s11;s8d10;s3d9;s4;s10d11;s5d7;s9d15;s6d8;;;;d12s13;s15s16;s14;;;s17s20;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:.8679,.5079,0;4.3422,-1.5068,0;-.6564,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;;4.3415,.5094,0;.8679,-1.5033,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;5.2154,.0028,0;1.0789,4.1328,0;0,-1.0057,0;6.0824,1.5022,0;2.811,4.1425,0;-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;6.0818,.5022,0;1.9421,4.6376,0;-2.1937,5.982,0;-.8653,-1.507,0;.8679,1.0079,0;4.3417,-2.0068,0;-1.088,2.8654,0;.213,2.1202,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;.1984,5.1253,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;2.5634,3.7081,0;3.0585,4.5769,0;3.2454,3.895,0;-2.7008,6.9785,0;-1.7008,6.9856,0;-2.2043,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL108965
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108965.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108965.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108965.sdf