CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110562 (11421)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey XGXRFAGNUIUJEZ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 5.7699

PSA 117.8

MR 127.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.19648

PM7_Total_Energy_ev -5223.65961

PM7_Electronic_Energy_ev -44721.991

PM7_Dipole_Debye 4.51473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -1.662

PM7_COSMO_Area_square_ang 439.89

PM7_COSMO_Volue_cubic_ang 512.62

PM7_Electron_Affinity_ev 1.662

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 3.7040406148366114

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C)NS(=O)(=O)C

InChI 1/C23H22N4O4S/c1-14(28)24-15-8-10-18-21(12-15)25-19-7-5-4-6-17(19)23(18)26-20-11-9-16(13-22(20)31-2)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24,26H

InChI_3D 1S/C23H22N4O4S/c1-14(28)24-15-8-10-18-21(12-15)25-19-7-5-4-6-17(19)23(18)26-20-11-9-16(13-22(20)31-2)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,23,1,2,3,5,6,7,4,8,9,10,20,15,16,11,12,13,17,14,19,18,26,24,25,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;s20;;;s13d14;s17s18;s15s20;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9478,-1.0071,0;7.8134,-1.508,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-2.1867,4.9821,0;6.9489,-.0071,0;-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;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;3.0289,2.5078,0;6.0808,-2.0062,0;-2.6179,4.729,0;

Duplicates CHEMBL110562;CHEMBL3251489_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110562.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	XGXRFAGNUIUJEZ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	5.7699
PSA	117.8
MR	127.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.19648
PM7_Total_Energy_ev	-5223.65961
PM7_Electronic_Energy_ev	-44721.991
PM7_Dipole_Debye	4.51473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-1.662
PM7_COSMO_Area_square_ang	439.89
PM7_COSMO_Volue_cubic_ang	512.62
PM7_Electron_Affinity_ev	1.662
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	3.7040406148366114
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C)NS(=O)(=O)C
InChI	1/C23H22N4O4S/c1-14(28)24-15-8-10-18-21(12-15)25-19-7-5-4-6-17(19)23(18)26-20-11-9-16(13-22(20)31-2)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24,26H
InChI_3D	1S/C23H22N4O4S/c1-14(28)24-15-8-10-18-21(12-15)25-19-7-5-4-6-17(19)23(18)26-20-11-9-16(13-22(20)31-2)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,3,5,6,7,4,8,9,10,20,15,16,11,12,13,17,14,19,18,26,24,25,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;s20;;;s13d14;s17s18;s15s20;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9478,-1.0071,0;7.8134,-1.508,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-2.1867,4.9821,0;6.9489,-.0071,0;-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;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;3.0289,2.5078,0;6.0808,-2.0062,0;-2.6179,4.729,0;
Duplicates	CHEMBL110562;CHEMBL3251489_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110562.sdf