CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106234 (6553)

Formula C₂₁H₁₈ClN₃O₃S

MW 427.9

InChIKey HNFQVCGTDFCEJQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 6.3919

PSA 88.7

MR 118.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.22088

PM7_Total_Energy_ev -4708.90673

PM7_Electronic_Energy_ev -37614.95386

PM7_Dipole_Debye 8.6605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -1.916

PM7_COSMO_Area_square_ang 406.81

PM7_COSMO_Volue_cubic_ang 471.84

PM7_Electron_Affinity_ev 1.916

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 6.545

PM7_Global_Hardness_ev 3.2725

PM7_Global_Softness_ev 0.30557677616501144

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -0.818125

PM7_Electrophilicity_ev 4.113144728800611

OPENEYE_Name ~{N}-[4-[(3-chloro-6-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)Cl)Nc4ccc(cc4)NS(=O)(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)Cl

InChI 1/C21H18ClN3O3S/c1-28-16-8-10-18-20(12-16)24-19-11-13(22)3-9-17(19)21(18)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H18ClN3O3S/c1-28-16-8-10-18-20(12-16)24-19-11-13(22)3-9-17(19)21(18)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,8,3,4,5,6,7,2,1,10,9,19,15,16,18,12,11,14,13,17,29,23,22,24,25,26,27,28/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s2;s9d11;s10s12;s3d4;s5d6;s11d12;s7d9;s8d10;;;s13d14;s15s17;s16;;;s18s20;s21s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;-.8638,-2.507,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;-.8653,-1.507,0;8.2287,4.5269,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL106234

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106234.sdf

Formula	C₂₁H₁₈ClN₃O₃S
MW	427.9
InChIKey	HNFQVCGTDFCEJQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	6.3919
PSA	88.7
MR	118.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.22088
PM7_Total_Energy_ev	-4708.90673
PM7_Electronic_Energy_ev	-37614.95386
PM7_Dipole_Debye	8.6605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-1.916
PM7_COSMO_Area_square_ang	406.81
PM7_COSMO_Volue_cubic_ang	471.84
PM7_Electron_Affinity_ev	1.916
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	6.545
PM7_Global_Hardness_ev	3.2725
PM7_Global_Softness_ev	0.30557677616501144
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-0.818125
PM7_Electrophilicity_ev	4.113144728800611
OPENEYE_Name	~{N}-[4-[(3-chloro-6-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)Cl)Nc4ccc(cc4)NS(=O)(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)Cl
InChI	1/C21H18ClN3O3S/c1-28-16-8-10-18-20(12-16)24-19-11-13(22)3-9-17(19)21(18)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H18ClN3O3S/c1-28-16-8-10-18-20(12-16)24-19-11-13(22)3-9-17(19)21(18)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,8,3,4,5,6,7,2,1,10,9,19,15,16,18,12,11,14,13,17,29,23,22,24,25,26,27,28/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s2;s9d11;s10s12;s3d4;s5d6;s11d12;s7d9;s8d10;;;s13d14;s15s17;s16;;;s18s20;s21s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;-.8638,-2.507,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;-.8653,-1.507,0;8.2287,4.5269,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL106234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106234.sdf