CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106557 (6929)

Formula C₂₀H₁₇ClN₄O₂S

MW 412.89

InChIKey YLZGCHIMBKIMJF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 6.5467

PSA 105.49

MR 116.477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.33623

PM7_Total_Energy_ev -4463.86867

PM7_Electronic_Energy_ev -35768.37886

PM7_Dipole_Debye 6.4361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 389.74

PM7_COSMO_Volue_cubic_ang 454.97

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 3.993366941886313

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

SMILES c1ccc2c(c1)c(c3cc(c(cc3n2)Cl)N)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES Nc1cc2c(cc1Cl)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1

InChI 1/C20H17ClN4O2S/c1-28(26,27)25-13-8-6-12(7-9-13)23-20-14-4-2-3-5-18(14)24-19-11-16(21)17(22)10-15(19)20/h2-11,25H,22H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H17ClN4O2S/c1-28(26,27)25-13-8-6-12(7-9-13)23-20-14-4-2-3-5-18(14)24-19-11-16(21)17(22)10-15(19)20/h2-11,25H,22H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,15,16,11,12,19,17,13,14,18,28,22,23,21,24,25,26,27/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s9;d4s11;s10s12;s5d6;s7d8;d9;s11d12;d10s17;;s13d14;s17;s15s18;s16;;;s20s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s22;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;5.2158,-1.0053,0;-3.9103,3.2445,0;2.6038,-1.5046,0;6.0818,.5022,0;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;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;4.3417,-2.0068,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL106557

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106557.sdf

Formula	C₂₀H₁₇ClN₄O₂S
MW	412.89
InChIKey	YLZGCHIMBKIMJF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	6.5467
PSA	105.49
MR	116.477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.33623
PM7_Total_Energy_ev	-4463.86867
PM7_Electronic_Energy_ev	-35768.37886
PM7_Dipole_Debye	6.4361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	389.74
PM7_COSMO_Volue_cubic_ang	454.97
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	3.993366941886313
OPENEYE_Name	~{N}-[4-[(2-amino-3-chloro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(c(cc3n2)Cl)N)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	Nc1cc2c(cc1Cl)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
InChI	1/C20H17ClN4O2S/c1-28(26,27)25-13-8-6-12(7-9-13)23-20-14-4-2-3-5-18(14)24-19-11-16(21)17(22)10-15(19)20/h2-11,25H,22H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H17ClN4O2S/c1-28(26,27)25-13-8-6-12(7-9-13)23-20-14-4-2-3-5-18(14)24-19-11-16(21)17(22)10-15(19)20/h2-11,25H,22H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,15,16,11,12,19,17,13,14,18,28,22,23,21,24,25,26,27/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s9;d4s11;s10s12;s5d6;s7d8;d9;s11d12;d10s17;;s13d14;s17;s15s18;s16;;;s20s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s22;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;5.2158,-1.0053,0;-3.9103,3.2445,0;2.6038,-1.5046,0;6.0818,.5022,0;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;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;4.3417,-2.0068,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106557.sdf