CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106149_t1 (6457)

Formula C₂₄H₂₀N₅O₅S

MW 490.51

InChIKey IXLGWDIRHGIIJE-WYEYNPSPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.9231

PSA 146.72

MR 135.525

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.42593

PM7_Total_Energy_ev -5802.41622

PM7_Electronic_Energy_ev -52111.31029

PM7_Dipole_Debye 15.77146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.855

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 438.31

PM7_COSMO_Volue_cubic_ang 544.85

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 3.855

PM7_Energy_Gap_ev 4.62

PM7_Global_Hardness_ev 2.31

PM7_Global_Softness_ev 0.4329004329004329

PM7_Chemical_Potential_ev -1.545

PM7_Electronigativity_ev 1.545

PM7_Back_Donation_Energy_ev -0.5775

PM7_Electrophilicity_ev 0.5166720779220779

OPENEYE_Name 3-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-3-yl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)n4c(c[nH]c4=O)[O-])Nc5ccc(cc5OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)n1c(O)c[nH]c1=O)NS(=O)(=O)C

InChI 1/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-13,28,30H,1-2H3,(H,25,31)(H,26,27)/p-1/fC24H20N5O5S/h30h,25,27H/q-1

InChI_3D 1S/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-13,28,30H,1-2H3,(H,25,31)(H,26,27)

AuxInfo 1/1/N:23,24,1,2,3,5,7,6,4,8,10,9,22,16,15,11,12,13,17,14,19,20,18,21,26,25,28,29,27,30,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;d20;;;s13d14;s21s22;s15s20s21;s17s18;s16;s20;d21;;;s19s23;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s23;s23;s24;s24;s24;s26;s28;s29;/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;6.9961,-1.0988,0;6.1838,-2.5026,0;7.6633,-1.8437,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;7.1663,-2.7117,0;6.0813,-1.5062,0;2.5965,2.2567,0;-2.1867,4.9821,0;7.2052,-.1209,0;5.4399,-3.1708,0;-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;8.1606,-1.7912,0;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;7.3704,-3.1681,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL106149_t1;CHEMBL1202200_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t1.sdf

Formula	C₂₄H₂₀N₅O₅S
MW	490.51
InChIKey	IXLGWDIRHGIIJE-WYEYNPSPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.9231
PSA	146.72
MR	135.525
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.42593
PM7_Total_Energy_ev	-5802.41622
PM7_Electronic_Energy_ev	-52111.31029
PM7_Dipole_Debye	15.77146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.855
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	438.31
PM7_COSMO_Volue_cubic_ang	544.85
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	3.855
PM7_Energy_Gap_ev	4.62
PM7_Global_Hardness_ev	2.31
PM7_Global_Softness_ev	0.4329004329004329
PM7_Chemical_Potential_ev	-1.545
PM7_Electronigativity_ev	1.545
PM7_Back_Donation_Energy_ev	-0.5775
PM7_Electrophilicity_ev	0.5166720779220779
OPENEYE_Name	3-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-3-yl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)n4c(c[nH]c4=O)[O-])Nc5ccc(cc5OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)n1c(O)c[nH]c1=O)NS(=O)(=O)C
InChI	1/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-13,28,30H,1-2H3,(H,25,31)(H,26,27)/p-1/fC24H20N5O5S/h30h,25,27H/q-1
InChI_3D	1S/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-13,28,30H,1-2H3,(H,25,31)(H,26,27)
AuxInfo	1/1/N:23,24,1,2,3,5,7,6,4,8,10,9,22,16,15,11,12,13,17,14,19,20,18,21,26,25,28,29,27,30,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;d20;;;s13d14;s21s22;s15s20s21;s17s18;s16;s20;d21;;;s19s23;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s23;s23;s24;s24;s24;s26;s28;s29;/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;6.9961,-1.0988,0;6.1838,-2.5026,0;7.6633,-1.8437,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;7.1663,-2.7117,0;6.0813,-1.5062,0;2.5965,2.2567,0;-2.1867,4.9821,0;7.2052,-.1209,0;5.4399,-3.1708,0;-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;8.1606,-1.7912,0;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;7.3704,-3.1681,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL106149_t1;CHEMBL1202200_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t1.sdf