CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108460 (9053)

Formula C₂₂H₂₁N₃O₂S

MW 391.49

InChIKey DQKYAVRYDHCFAH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 6.2923

PSA 79.47

MR 116.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.71475

PM7_Total_Energy_ev -4310.49539

PM7_Electronic_Energy_ev -35694.84961

PM7_Dipole_Debye 6.1392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 391.72

PM7_COSMO_Volue_cubic_ang 458.73

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 6.538

PM7_Global_Hardness_ev 3.269

PM7_Global_Softness_ev 0.3059039461609055

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -0.81725

PM7_Electrophilicity_ev 3.775011318446008

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)CC)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CCc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)C

InChI 1/C22H21N3O2S/c1-3-15-7-6-9-19-21(15)24-20-10-5-4-8-18(20)22(19)23-16-11-13-17(14-12-16)25-28(2,26)27/h4-14,25H,3H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N3O2S/c1-3-15-7-6-9-19-21(15)24-20-10-5-4-8-18(20)22(19)23-16-11-13-17(14-12-16)25-28(2,26)27/h4-14,25H,3H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,6,4,5,7,8,9,10,11,14,17,18,12,13,15,16,19,24,23,25,26,27,28/E:(11,12)(13,14)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;;;s14s20;s15d16;s17s19;s18;;;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;4.3401,-3.5068,0;-3.9103,3.2445,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.8401,-3.5073,0;3.8401,-3.5063,0;4.3396,-4.0068,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL108460

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108460.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108460.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108460.sdf

Formula	C₂₂H₂₁N₃O₂S
MW	391.49
InChIKey	DQKYAVRYDHCFAH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	6.2923
PSA	79.47
MR	116.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.71475
PM7_Total_Energy_ev	-4310.49539
PM7_Electronic_Energy_ev	-35694.84961
PM7_Dipole_Debye	6.1392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	391.72
PM7_COSMO_Volue_cubic_ang	458.73
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	6.538
PM7_Global_Hardness_ev	3.269
PM7_Global_Softness_ev	0.3059039461609055
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-0.81725
PM7_Electrophilicity_ev	3.775011318446008
OPENEYE_Name	~{N}-[4-[(4-ethylacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)CC)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CCc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)C
InChI	1/C22H21N3O2S/c1-3-15-7-6-9-19-21(15)24-20-10-5-4-8-18(20)22(19)23-16-11-13-17(14-12-16)25-28(2,26)27/h4-14,25H,3H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N3O2S/c1-3-15-7-6-9-19-21(15)24-20-10-5-4-8-18(20)22(19)23-16-11-13-17(14-12-16)25-28(2,26)27/h4-14,25H,3H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,6,4,5,7,8,9,10,11,14,17,18,12,13,15,16,19,24,23,25,26,27,28/E:(11,12)(13,14)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;;;s14s20;s15d16;s17s19;s18;;;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;4.3401,-3.5068,0;-3.9103,3.2445,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.8401,-3.5073,0;3.8401,-3.5063,0;4.3396,-4.0068,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL108460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108460.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108460.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108460.sdf