CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106626 (7003)

Formula C₂₂H₂₁N₃O₄S

MW 423.49

InChIKey MOKPIVXKCJQIDG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 5.2308

PSA 108.93

MR 119.682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.70067

PM7_Total_Energy_ev -4900.48209

PM7_Electronic_Energy_ev -40882.71395

PM7_Dipole_Debye 3.98332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 413.01

PM7_COSMO_Volue_cubic_ang 478.15

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.449

PM7_Global_Hardness_ev 3.2245

PM7_Global_Softness_ev 0.31012560086835167

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.806125

PM7_Electrophilicity_ev 3.7558012482555436

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)CO)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2CO)NS(=O)(=O)C

InChI 1/C22H21N3O4S/c1-29-20-12-15(25-30(2,27)28)10-11-19(20)24-22-16-7-3-4-9-18(16)23-21-14(13-26)6-5-8-17(21)22/h3-12,25-26H,13H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H21N3O4S/c1-29-20-12-15(25-30(2,27)28)10-11-19(20)24-22-16-7-3-4-9-18(16)23-21-14(13-26)6-5-8-17(21)22/h3-12,25-26H,13H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,9,10,22,13,16,11,12,14,17,19,15,18,23,24,25,28,26,27,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;;s13;s14d15;s17s18;s16;;;s22;s19s20;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s28;/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;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;4.3401,-3.5068,0;1.9421,4.6376,0;-2.1937,5.982,0;-.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;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;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;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0289,2.5078,0;-2.6179,4.729,0;4.7729,-3.7572,0;

Duplicates CHEMBL106626;CHEMBL1202973_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106626.sdf

Formula	C₂₂H₂₁N₃O₄S
MW	423.49
InChIKey	MOKPIVXKCJQIDG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	5.2308
PSA	108.93
MR	119.682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.70067
PM7_Total_Energy_ev	-4900.48209
PM7_Electronic_Energy_ev	-40882.71395
PM7_Dipole_Debye	3.98332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	413.01
PM7_COSMO_Volue_cubic_ang	478.15
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.449
PM7_Global_Hardness_ev	3.2245
PM7_Global_Softness_ev	0.31012560086835167
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.806125
PM7_Electrophilicity_ev	3.7558012482555436
OPENEYE_Name	~{N}-[4-[[4-(hydroxymethyl)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)CO)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2CO)NS(=O)(=O)C
InChI	1/C22H21N3O4S/c1-29-20-12-15(25-30(2,27)28)10-11-19(20)24-22-16-7-3-4-9-18(16)23-21-14(13-26)6-5-8-17(21)22/h3-12,25-26H,13H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H21N3O4S/c1-29-20-12-15(25-30(2,27)28)10-11-19(20)24-22-16-7-3-4-9-18(16)23-21-14(13-26)6-5-8-17(21)22/h3-12,25-26H,13H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,9,10,22,13,16,11,12,14,17,19,15,18,23,24,25,28,26,27,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;;s13;s14d15;s17s18;s16;;;s22;s19s20;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s28;/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;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;4.3401,-3.5068,0;1.9421,4.6376,0;-2.1937,5.982,0;-.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;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;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;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0289,2.5078,0;-2.6179,4.729,0;4.7729,-3.7572,0;
Duplicates	CHEMBL106626;CHEMBL1202973_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106626.sdf