CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110438 (11285)

Formula C₂₄H₂₅N₃O₄S

MW 451.54

InChIKey SKGMMBXSAYSIEC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 6.5273

PSA 97.93

MR 129.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.71951

PM7_Total_Energy_ev -5200.11378

PM7_Electronic_Energy_ev -45517.52749

PM7_Dipole_Debye 4.09639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 446.83

PM7_COSMO_Volue_cubic_ang 519.04

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 6.376

PM7_Global_Hardness_ev 3.188

PM7_Global_Softness_ev 0.3136762860727729

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.797

PM7_Electrophilicity_ev 3.7014058971141783

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OCCC)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES CCCOc1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)C

InChI 1/C24H25N3O4S/c1-4-14-31-21-11-7-9-18-23(17-8-5-6-10-19(17)25-24(18)21)26-20-13-12-16(15-22(20)30-2)27-32(3,28)29/h5-13,15,27H,4,14H2,1-3H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H25N3O4S/c1-4-14-31-21-11-7-9-18-23(17-8-5-6-10-19(17)25-24(18)21)26-20-13-12-16(15-22(20)30-2)27-32(3,28)29/h5-13,15,27H,4,14H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,9,7,8,24,10,15,11,12,13,16,18,19,17,14,25,26,27,28,29,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s23;s13d14;s16s17;s15;;;s19s21;s18s24;s22s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0789,4.1328,0;6.9377,-4.0095,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0722,-3.5086,0;5.2067,-3.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;4.3412,-2.5068,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.1984,5.1253,0;7.1881,-3.5767,0;6.6872,-4.4422,0;7.3704,-4.2599,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;5.8217,-3.9413,0;6.3226,-3.0758,0;4.9562,-3.4404,0;5.4571,-2.5749,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL110438

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110438.sdf

Formula	C₂₄H₂₅N₃O₄S
MW	451.54
InChIKey	SKGMMBXSAYSIEC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	6.5273
PSA	97.93
MR	129.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.71951
PM7_Total_Energy_ev	-5200.11378
PM7_Electronic_Energy_ev	-45517.52749
PM7_Dipole_Debye	4.09639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	446.83
PM7_COSMO_Volue_cubic_ang	519.04
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	6.376
PM7_Global_Hardness_ev	3.188
PM7_Global_Softness_ev	0.3136762860727729
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.797
PM7_Electrophilicity_ev	3.7014058971141783
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-propoxyacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OCCC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	CCCOc1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)C
InChI	1/C24H25N3O4S/c1-4-14-31-21-11-7-9-18-23(17-8-5-6-10-19(17)25-24(18)21)26-20-13-12-16(15-22(20)30-2)27-32(3,28)29/h5-13,15,27H,4,14H2,1-3H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H25N3O4S/c1-4-14-31-21-11-7-9-18-23(17-8-5-6-10-19(17)25-24(18)21)26-20-13-12-16(15-22(20)30-2)27-32(3,28)29/h5-13,15,27H,4,14H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,9,7,8,24,10,15,11,12,13,16,18,19,17,14,25,26,27,28,29,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s23;s13d14;s16s17;s15;;;s19s21;s18s24;s22s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0789,4.1328,0;6.9377,-4.0095,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0722,-3.5086,0;5.2067,-3.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;4.3412,-2.5068,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.1984,5.1253,0;7.1881,-3.5767,0;6.6872,-4.4422,0;7.3704,-4.2599,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;5.8217,-3.9413,0;6.3226,-3.0758,0;4.9562,-3.4404,0;5.4571,-2.5749,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL110438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110438.sdf