CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106363 (6695)

Formula C₂₂H₂₀ClN₃O₃S

MW 441.93

InChIKey JWHLOWWRZABPRA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

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 4.03

logP 6.782

PSA 88.7

MR 123.371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.75063

PM7_Total_Energy_ev -4858.7122

PM7_Electronic_Energy_ev -40641.01683

PM7_Dipole_Debye 3.57181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 421

PM7_COSMO_Volue_cubic_ang 494.76

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 6.37

PM7_Global_Hardness_ev 3.185

PM7_Global_Softness_ev 0.3139717425431711

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -0.79625

PM7_Electrophilicity_ev 4.080000627943485

OPENEYE_Name ~{N}-[4-[(3-chloroacridin-9-yl)amino]-3-methoxy-phenyl]ethanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)Cl)Nc4ccc(cc4OC)NS(=O)(=O)CC

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)Cl)NS(=O)(=O)CC

InChI 1/C22H20ClN3O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3H2,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H20ClN3O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,3,5,8,6,4,7,9,10,19,15,11,12,13,16,14,18,17,30,23,24,25,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s10d16;s8d9;;;s20;s13d14;s16s17;s15;;;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;5.2154,.0028,0;4.3422,-1.5068,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;5.2158,-1.0053,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;5.6486,.2525,0;4.3417,-2.0068,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;3.0309,1.7579,0;-2.6159,3.979,0;

Duplicates CHEMBL106363

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106363.sdf

Formula	C₂₂H₂₀ClN₃O₃S
MW	441.93
InChIKey	JWHLOWWRZABPRA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
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	4.03
logP	6.782
PSA	88.7
MR	123.371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.75063
PM7_Total_Energy_ev	-4858.7122
PM7_Electronic_Energy_ev	-40641.01683
PM7_Dipole_Debye	3.57181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	421
PM7_COSMO_Volue_cubic_ang	494.76
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	6.37
PM7_Global_Hardness_ev	3.185
PM7_Global_Softness_ev	0.3139717425431711
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-0.79625
PM7_Electrophilicity_ev	4.080000627943485
OPENEYE_Name	~{N}-[4-[(3-chloroacridin-9-yl)amino]-3-methoxy-phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)Cl)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)Cl)NS(=O)(=O)CC
InChI	1/C22H20ClN3O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3H2,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H20ClN3O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,3,5,8,6,4,7,9,10,19,15,11,12,13,16,14,18,17,30,23,24,25,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s10d16;s8d9;;;s20;s13d14;s16s17;s15;;;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;5.2154,.0028,0;4.3422,-1.5068,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;5.2158,-1.0053,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;5.6486,.2525,0;4.3417,-2.0068,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;3.0309,1.7579,0;-2.6159,3.979,0;
Duplicates	CHEMBL106363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106363.sdf