CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108740 (9360)

Formula C₂₂H₂₀IN₃O₄S

MW 549.38

InChIKey SBWIZOPRQARJBI-LQFNOIFHNA-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 1

XLogP3 0

XLogP 3.97

logP 6.3517

PSA 97.93

MR 132.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.5155

PM7_Total_Energy_ev -5109.95857

PM7_Electronic_Energy_ev -43214.68697

PM7_Dipole_Debye 1.84091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -1.886

PM7_COSMO_Area_square_ang 439.77

PM7_COSMO_Volue_cubic_ang 517.91

PM7_Electron_Affinity_ev 1.886

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 6.283

PM7_Global_Hardness_ev 3.1415

PM7_Global_Softness_ev 0.31831927423205475

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.785375

PM7_Electrophilicity_ev 4.022880192583161

OPENEYE_Name ~{N}-[4-[(3-iodo-5-methoxy-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)I

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2OC)I)NS(=O)(=O)C

InChI 1/C22H20IN3O4S/c1-29-19-6-4-5-16-21(15-9-7-13(23)11-18(15)25-22(16)19)24-17-10-8-14(12-20(17)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H20IN3O4S/c1-29-19-6-4-5-16-21(15-9-7-13(23)11-18(15)25-22(16)19)24-17-10-8-14(12-20(17)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,6,7,4,3,5,8,9,19,14,11,10,15,12,17,18,16,13,31,24,23,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSIHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;;s2;s3;s8s11;d10;s4d9;s5;s10d11;d6s13;s9d15;s7d8;;;;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;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;0,-1.0057,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;.8679,-1.5033,0;4.1041,4.1409,0;5.2158,-1.0053,0;1.7334,-3.0036,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;.8676,-2.5033,0;3.2382,4.6411,0;7.3668,6.0076,0;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL108740

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108740.sdf

Formula	C₂₂H₂₀IN₃O₄S
MW	549.38
InChIKey	SBWIZOPRQARJBI-LQFNOIFHNA-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	1
XLogP3	0
XLogP	3.97
logP	6.3517
PSA	97.93
MR	132.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.5155
PM7_Total_Energy_ev	-5109.95857
PM7_Electronic_Energy_ev	-43214.68697
PM7_Dipole_Debye	1.84091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-1.886
PM7_COSMO_Area_square_ang	439.77
PM7_COSMO_Volue_cubic_ang	517.91
PM7_Electron_Affinity_ev	1.886
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	6.283
PM7_Global_Hardness_ev	3.1415
PM7_Global_Softness_ev	0.31831927423205475
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.785375
PM7_Electrophilicity_ev	4.022880192583161
OPENEYE_Name	~{N}-[4-[(3-iodo-5-methoxy-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)I
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2OC)I)NS(=O)(=O)C
InChI	1/C22H20IN3O4S/c1-29-19-6-4-5-16-21(15-9-7-13(23)11-18(15)25-22(16)19)24-17-10-8-14(12-20(17)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H20IN3O4S/c1-29-19-6-4-5-16-21(15-9-7-13(23)11-18(15)25-22(16)19)24-17-10-8-14(12-20(17)30-2)26-31(3,27)28/h4-12,26H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,6,7,4,3,5,8,9,19,14,11,10,15,12,17,18,16,13,31,24,23,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSIHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;;s2;s3;s8s11;d10;s4d9;s5;s10d11;d6s13;s9d15;s7d8;;;;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;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;0,-1.0057,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;.8679,-1.5033,0;4.1041,4.1409,0;5.2158,-1.0053,0;1.7334,-3.0036,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;.8676,-2.5033,0;3.2382,4.6411,0;7.3668,6.0076,0;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL108740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108740.sdf