CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105835 (6081)

Formula C₂₀H₁₇ClN₄O₂S

MW 412.89

InChIKey WPEJZLSTXJJNBG-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 23.83186

PM7_Total_Energy_ev -4463.90706

PM7_Electronic_Energy_ev -35423.11132

PM7_Dipole_Debye 10.06808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 392.81

PM7_COSMO_Volue_cubic_ang 447.44

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 3.9557302412315507

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

SMILES c1cc(cc2c1c(c3cc(ccc3n2)N)Nc4ccc(cc4)NS(=O)(=O)C)Cl

Canonical_SMILES Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)Cl

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

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

AuxInfo 1/1/N:20,8,3,4,5,6,7,1,2,10,9,19,17,15,16,11,12,13,14,18,28,22,23,21,24,25,26,27/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;;s1;s9;s2s12;s10d11;s4d5;s6d7;s3d9;s11d12;s8d10;;d13s14;s17;s15s18;s16;;;s20s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s22;s23;s24;/rC:.8679,.5079,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;-3.2598,2.8713,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.8928,2.5089,0;-2.8974,4.2383,0;-2.3951,3.3736,0;-.8653,-1.507,0;.8679,1.0079,0;4.3417,-2.0068,0;5.6486,-1.2558,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL105835

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105835.sdf

Formula	C₂₀H₁₇ClN₄O₂S
MW	412.89
InChIKey	WPEJZLSTXJJNBG-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	23.83186
PM7_Total_Energy_ev	-4463.90706
PM7_Electronic_Energy_ev	-35423.11132
PM7_Dipole_Debye	10.06808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	392.81
PM7_COSMO_Volue_cubic_ang	447.44
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	3.9557302412315507
OPENEYE_Name	~{N}-[4-[(2-amino-6-chloro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)N)Nc4ccc(cc4)NS(=O)(=O)C)Cl
Canonical_SMILES	Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)Cl
InChI	1/C20H17ClN4O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-19(16)24-18-9-3-13(22)11-17(18)20/h2-11,25H,22H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H17ClN4O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-19(16)24-18-9-3-13(22)11-17(18)20/h2-11,25H,22H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,8,3,4,5,6,7,1,2,10,9,19,17,15,16,11,12,13,14,18,28,22,23,21,24,25,26,27/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;;s1;s9;s2s12;s10d11;s4d5;s6d7;s3d9;s11d12;s8d10;;d13s14;s17;s15s18;s16;;;s20s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s22;s23;s24;/rC:.8679,.5079,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;-3.2598,2.8713,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.8928,2.5089,0;-2.8974,4.2383,0;-2.3951,3.3736,0;-.8653,-1.507,0;.8679,1.0079,0;4.3417,-2.0068,0;5.6486,-1.2558,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL105835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105835.sdf