CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109107 (9758)

Formula C₂₃H₂₃N₃O₄S

MW 437.51

InChIKey AYBQOHIVXOUGTE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

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 3.16

logP 6.0555

PSA 97.93

MR 125.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.03777

PM7_Total_Energy_ev -5050.26092

PM7_Electronic_Energy_ev -43462.74424

PM7_Dipole_Debye 4.61214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 428.2

PM7_COSMO_Volue_cubic_ang 500.21

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 6.413

PM7_Global_Hardness_ev 3.2065

PM7_Global_Softness_ev 0.3118665211289568

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.801625

PM7_Electrophilicity_ev 3.632481249025417

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

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

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

InChI 1/C23H23N3O4S/c1-14-8-10-16-19(12-14)25-23-17(6-5-7-20(23)29-2)22(16)24-18-11-9-15(13-21(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O4S/c1-14-8-10-16-19(12-14)25-23-17(6-5-7-20(23)29-2)22(16)24-18-11-9-15(13-21(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,7,4,5,3,6,8,9,12,15,11,10,16,13,18,19,17,14,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s2;s3;s4d8;s8s11;d10;s5d9;s6;s10d11;d7s14;s9d16;s12;;;;d13s14;s16s17;s15;;;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;0,-1.0057,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;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;6.0813,-1.5062,0;1.7334,-3.0036,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;.8676,-2.5033,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4326,-1.2564,0;4.3417,-2.0068,0;4.9793,5.138,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;3.7385,5.641,0;2.7385,5.6412,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL109107

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109107.sdf

Formula	C₂₃H₂₃N₃O₄S
MW	437.51
InChIKey	AYBQOHIVXOUGTE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
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	3.16
logP	6.0555
PSA	97.93
MR	125.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.03777
PM7_Total_Energy_ev	-5050.26092
PM7_Electronic_Energy_ev	-43462.74424
PM7_Dipole_Debye	4.61214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	428.2
PM7_COSMO_Volue_cubic_ang	500.21
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	6.413
PM7_Global_Hardness_ev	3.2065
PM7_Global_Softness_ev	0.3118665211289568
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.801625
PM7_Electrophilicity_ev	3.632481249025417
OPENEYE_Name	~{N}-[3-methoxy-4-[(5-methoxy-3-methyl-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2OC)C)NS(=O)(=O)C
InChI	1/C23H23N3O4S/c1-14-8-10-16-19(12-14)25-23-17(6-5-7-20(23)29-2)22(16)24-18-11-9-15(13-21(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O4S/c1-14-8-10-16-19(12-14)25-23-17(6-5-7-20(23)29-2)22(16)24-18-11-9-15(13-21(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,7,4,5,3,6,8,9,12,15,11,10,16,13,18,19,17,14,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s2;s3;s4d8;s8s11;d10;s5d9;s6;s10d11;d7s14;s9d16;s12;;;;d13s14;s16s17;s15;;;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;0,-1.0057,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;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;6.0813,-1.5062,0;1.7334,-3.0036,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;.8676,-2.5033,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4326,-1.2564,0;4.3417,-2.0068,0;4.9793,5.138,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;3.7385,5.641,0;2.7385,5.6412,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL109107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109107.sdf