CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108331 (8891)

Formula C₂₃H₂₄N₄O₃S

MW 436.53

InChIKey FIXYQRADILMUKV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 6.5187

PSA 114.72

MR 127.891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.92962

PM7_Total_Energy_ev -4955.27996

PM7_Electronic_Energy_ev -43658.58889

PM7_Dipole_Debye 5.03014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 429.07

PM7_COSMO_Volue_cubic_ang 509.09

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 6.347

PM7_Global_Hardness_ev 3.1735

PM7_Global_Softness_ev 0.3151095005514416

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -0.793375

PM7_Electrophilicity_ev 3.366552111233654

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

SMILES c1ccc2c(c1)c(c3cc(c(c(c3n2)C)C)N)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cc(N)c(c2C)C)NS(=O)(=O)C

InChI 1/C23H24N4O3S/c1-13-14(2)22-17(12-18(13)24)23(16-7-5-6-8-19(16)25-22)26-20-10-9-15(11-21(20)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)/f/h26H

InChI_3D 1S/C23H24N4O3S/c1-13-14(2)22-17(12-18(13)24)23(16-7-5-6-8-19(16)25-22)26-20-10-9-15(11-21(20)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:21,20,22,23,1,2,3,4,5,6,8,7,12,11,15,9,10,17,13,16,19,14,18,25,24,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;;d11;d4s9;s10s11;s5d8;s6;d7s12;s9d10;s8d16;s11;s12;;;s13d14;s17;s16s18;s15;;;s19s22;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;5.2154,.0028,0;2.6012,.5067,0;1.0789,4.1328,0;4.3412,-2.5068,0;6.0813,-1.5062,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.0818,.5022,0;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;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;.1984,5.1253,0;4.8412,-2.5073,0;4.3407,-3.0068,0;3.8412,-2.5063,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;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;6.0821,1.0022,0;6.5146,.2519,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL108331

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108331.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108331.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108331.sdf

Formula	C₂₃H₂₄N₄O₃S
MW	436.53
InChIKey	FIXYQRADILMUKV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	6.5187
PSA	114.72
MR	127.891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.92962
PM7_Total_Energy_ev	-4955.27996
PM7_Electronic_Energy_ev	-43658.58889
PM7_Dipole_Debye	5.03014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	429.07
PM7_COSMO_Volue_cubic_ang	509.09
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	6.347
PM7_Global_Hardness_ev	3.1735
PM7_Global_Softness_ev	0.3151095005514416
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-0.793375
PM7_Electrophilicity_ev	3.366552111233654
OPENEYE_Name	~{N}-[4-[(2-amino-3,4-dimethyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(c(c(c3n2)C)C)N)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cc(N)c(c2C)C)NS(=O)(=O)C
InChI	1/C23H24N4O3S/c1-13-14(2)22-17(12-18(13)24)23(16-7-5-6-8-19(16)25-22)26-20-10-9-15(11-21(20)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)/f/h26H
InChI_3D	1S/C23H24N4O3S/c1-13-14(2)22-17(12-18(13)24)23(16-7-5-6-8-19(16)25-22)26-20-10-9-15(11-21(20)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:21,20,22,23,1,2,3,4,5,6,8,7,12,11,15,9,10,17,13,16,19,14,18,25,24,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;;d11;d4s9;s10s11;s5d8;s6;d7s12;s9d10;s8d16;s11;s12;;;s13d14;s17;s16s18;s15;;;s19s22;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;5.2154,.0028,0;2.6012,.5067,0;1.0789,4.1328,0;4.3412,-2.5068,0;6.0813,-1.5062,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.0818,.5022,0;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;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;.1984,5.1253,0;4.8412,-2.5073,0;4.3407,-3.0068,0;3.8412,-2.5063,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;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;6.0821,1.0022,0;6.5146,.2519,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL108331
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108331.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108331.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108331.sdf