CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107583 (8092)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey DDHPVQQOFRTEIO-XBXBPLPCNA-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 -53.17118

PM7_Total_Energy_ev -5223.63061

PM7_Electronic_Energy_ev -44373.23793

PM7_Dipole_Debye 6.43959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.772

PM7_COSMO_Area_square_ang 439.43

PM7_COSMO_Volue_cubic_ang 504.68

PM7_Electron_Affinity_ev 1.772

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.374

PM7_Global_Hardness_ev 3.187

PM7_Global_Softness_ev 0.3137747097583935

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.79675

PM7_Electrophilicity_ev 3.858123784123

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-5-methoxy-acridin-3-yl]acetamide

SMILES c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C

Canonical_SMILES COc1cccc2c1nc1cc(ccc1c2Nc1ccc(cc1)NS(=O)(=O)C)NC(=O)C

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

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

AuxInfo 1/1/N:21,22,23,1,2,9,5,6,7,8,4,3,10,20,15,16,17,12,11,13,19,18,14,26,25,24,27,28,29,30,31,32/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3;s10s12;d11;s5d6;s7d8;s4d10;s11d12;d9s14;;s20;;;d13s14;s15s18;s17s20;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:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;.8679,-1.5033,0;6.0803,-2.5062,0;6.9458,-3.0071,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;5.2137,-3.0053,0;8.7263,5.3943,0;7.731,3.6596,0;.8676,-2.5033,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4326,-1.2564,0;4.3417,-2.0068,0;7.1962,-2.5743,0;6.6953,-3.4399,0;7.3785,-3.2575,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;6.5146,-1.2566,0;7.36,5.5246,0;

Duplicates CHEMBL107583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107583.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	DDHPVQQOFRTEIO-XBXBPLPCNA-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	-53.17118
PM7_Total_Energy_ev	-5223.63061
PM7_Electronic_Energy_ev	-44373.23793
PM7_Dipole_Debye	6.43959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.772
PM7_COSMO_Area_square_ang	439.43
PM7_COSMO_Volue_cubic_ang	504.68
PM7_Electron_Affinity_ev	1.772
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.374
PM7_Global_Hardness_ev	3.187
PM7_Global_Softness_ev	0.3137747097583935
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.79675
PM7_Electrophilicity_ev	3.858123784123
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-5-methoxy-acridin-3-yl]acetamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C
Canonical_SMILES	COc1cccc2c1nc1cc(ccc1c2Nc1ccc(cc1)NS(=O)(=O)C)NC(=O)C
InChI	1/C23H22N4O4S/c1-14(28)24-17-11-12-18-20(13-17)26-23-19(5-4-6-21(23)31-2)22(18)25-15-7-9-16(10-8-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O4S/c1-14(28)24-17-11-12-18-20(13-17)26-23-19(5-4-6-21(23)31-2)22(18)25-15-7-9-16(10-8-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,9,5,6,7,8,4,3,10,20,15,16,17,12,11,13,19,18,14,26,25,24,27,28,29,30,31,32/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3;s10s12;d11;s5d6;s7d8;s4d10;s11d12;d9s14;;s20;;;d13s14;s15s18;s17s20;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:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;.8679,-1.5033,0;6.0803,-2.5062,0;6.9458,-3.0071,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;5.2137,-3.0053,0;8.7263,5.3943,0;7.731,3.6596,0;.8676,-2.5033,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4326,-1.2564,0;4.3417,-2.0068,0;7.1962,-2.5743,0;6.6953,-3.4399,0;7.3785,-3.2575,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;6.5146,-1.2566,0;7.36,5.5246,0;
Duplicates	CHEMBL107583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107583.sdf