CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107062 (7503)

Formula C₂₄H₂₃N₃O₄S

MW 449.52

InChIKey PTMGJFHXKCIHFG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.9149

PSA 96.98

MR 128.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.6198

PM7_Total_Energy_ev -5173.72361

PM7_Electronic_Energy_ev -45749.61169

PM7_Dipole_Debye 7.11816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -1.782

PM7_COSMO_Area_square_ang 434.14

PM7_COSMO_Volue_cubic_ang 520.88

PM7_Electron_Affinity_ev 1.782

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 6.762

PM7_Global_Hardness_ev 3.381

PM7_Global_Softness_ev 0.29577048210588586

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -0.84525

PM7_Electrophilicity_ev 3.9421131322094056

OPENEYE_Name ~{N}-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-acetamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)N(C(=O)C)S(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C)N(S(=O)(=O)C)C(=O)C

InChI 1/C24H23N3O4S/c1-15-8-7-10-19-23(15)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27(16(2)28)32(4,29)30/h5-14H,1-4H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H23N3O4S/c1-15-8-7-10-19-23(15)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27(16(2)28)32(4,29)30/h5-14H,1-4H3,(H,25,26)

AuxInfo 1/1/N:21,22,23,24,1,2,3,6,4,5,7,8,9,10,13,20,16,11,12,14,17,19,15,18,25,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;s13;s20;;;s14d15;s17s18;s16s20;d20;;;s19s23;s24s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;8.2302,4.5061,0;4.3412,-2.5068,0;8.2285,3.5061,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;9.0971,5.0046,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;8.7285,3.5052,0;7.7285,3.507,0;8.2277,3.0061,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;

Duplicates CHEMBL107062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107062.sdf

Formula	C₂₄H₂₃N₃O₄S
MW	449.52
InChIKey	PTMGJFHXKCIHFG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.9149
PSA	96.98
MR	128.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.6198
PM7_Total_Energy_ev	-5173.72361
PM7_Electronic_Energy_ev	-45749.61169
PM7_Dipole_Debye	7.11816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-1.782
PM7_COSMO_Area_square_ang	434.14
PM7_COSMO_Volue_cubic_ang	520.88
PM7_Electron_Affinity_ev	1.782
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	6.762
PM7_Global_Hardness_ev	3.381
PM7_Global_Softness_ev	0.29577048210588586
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-0.84525
PM7_Electrophilicity_ev	3.9421131322094056
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-acetamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)N(C(=O)C)S(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C)N(S(=O)(=O)C)C(=O)C
InChI	1/C24H23N3O4S/c1-15-8-7-10-19-23(15)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27(16(2)28)32(4,29)30/h5-14H,1-4H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H23N3O4S/c1-15-8-7-10-19-23(15)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27(16(2)28)32(4,29)30/h5-14H,1-4H3,(H,25,26)
AuxInfo	1/1/N:21,22,23,24,1,2,3,6,4,5,7,8,9,10,13,20,16,11,12,14,17,19,15,18,25,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;s13;s20;;;s14d15;s17s18;s16s20;d20;;;s19s23;s24s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;8.2302,4.5061,0;4.3412,-2.5068,0;8.2285,3.5061,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;9.0971,5.0046,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;8.7285,3.5052,0;7.7285,3.507,0;8.2277,3.0061,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;
Duplicates	CHEMBL107062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107062.sdf