CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106789 (7199)

Formula C₂₇H₂₂N₄O₃S

MW 482.56

InChIKey XEJCBAFWLRFDAD-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

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 4.08

logP 7.0552

PSA 108.57

MR 141.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.85901

PM7_Total_Energy_ev -5419.26585

PM7_Electronic_Energy_ev -49666.48787

PM7_Dipole_Debye 8.54136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -1.744

PM7_COSMO_Area_square_ang 447.21

PM7_COSMO_Volue_cubic_ang 563.38

PM7_Electron_Affinity_ev 1.744

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 3.8180103628969184

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

SMILES c1ccc(cc1)C(=O)Nc2ccc3c(c2)c(c4ccccc4n3)Nc5ccc(cc5)NS(=O)(=O)C

Canonical_SMILES O=C(c1ccccc1)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1

InChI 1/C27H22N4O3S/c1-35(33,34)31-20-13-11-19(12-14-20)28-26-22-9-5-6-10-24(22)30-25-16-15-21(17-23(25)26)29-27(32)18-7-3-2-4-8-18/h2-17,31H,1H3,(H,28,30)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H22N4O3S/c1-35(33,34)31-20-13-11-19(12-14-20)28-26-22-9-5-6-10-24(22)30-25-16-15-21(17-23(25)26)29-27(32)18-7-3-2-4-8-18/h2-17,31H,1H3,(H,28,30)(H,29,32)

AuxInfo 1/1/N:27,1,3,4,2,5,7,8,6,9,12,13,14,15,11,10,16,19,22,23,24,17,18,20,21,25,26,29,30,28,31,32,33,34,35/E:(3,4)(7,8)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;;d12;s13;;d6;s16;d7s8;d9s17;s10s18;s12d13;s14d15;s11d16;s17d18;s19;;s20d21;s22s25;s24s26;s23;d26;;;s27s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s29;s30;s31;/rC:9.5556,1.505,0;;8.6913,2.0082,0;9.5578,.505,0;0,-1.0057,0;.8679,.5079,0;7.8204,1.5062,0;8.6869,.003,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.8138,.501,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;6.9475,.0016,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0818,.5022,0;-2.181,4.2491,0;6.9468,-.9984,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;9.9887,1.7547,0;-.4337,.2487,0;8.6924,2.5082,0;9.991,.2553,0;-.4326,-1.2564,0;.8679,1.0079,0;7.3883,1.7577,0;8.688,-.497,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0821,1.0022,0;-2.1823,4.7491,0;

Duplicates CHEMBL106789

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106789.sdf

Formula	C₂₇H₂₂N₄O₃S
MW	482.56
InChIKey	XEJCBAFWLRFDAD-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
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	4.08
logP	7.0552
PSA	108.57
MR	141.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.85901
PM7_Total_Energy_ev	-5419.26585
PM7_Electronic_Energy_ev	-49666.48787
PM7_Dipole_Debye	8.54136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-1.744
PM7_COSMO_Area_square_ang	447.21
PM7_COSMO_Volue_cubic_ang	563.38
PM7_Electron_Affinity_ev	1.744
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	3.8180103628969184
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]acridin-2-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc3c(c2)c(c4ccccc4n3)Nc5ccc(cc5)NS(=O)(=O)C
Canonical_SMILES	O=C(c1ccccc1)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
InChI	1/C27H22N4O3S/c1-35(33,34)31-20-13-11-19(12-14-20)28-26-22-9-5-6-10-24(22)30-25-16-15-21(17-23(25)26)29-27(32)18-7-3-2-4-8-18/h2-17,31H,1H3,(H,28,30)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H22N4O3S/c1-35(33,34)31-20-13-11-19(12-14-20)28-26-22-9-5-6-10-24(22)30-25-16-15-21(17-23(25)26)29-27(32)18-7-3-2-4-8-18/h2-17,31H,1H3,(H,28,30)(H,29,32)
AuxInfo	1/1/N:27,1,3,4,2,5,7,8,6,9,12,13,14,15,11,10,16,19,22,23,24,17,18,20,21,25,26,29,30,28,31,32,33,34,35/E:(3,4)(7,8)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;;d12;s13;;d6;s16;d7s8;d9s17;s10s18;s12d13;s14d15;s11d16;s17d18;s19;;s20d21;s22s25;s24s26;s23;d26;;;s27s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s29;s30;s31;/rC:9.5556,1.505,0;;8.6913,2.0082,0;9.5578,.505,0;0,-1.0057,0;.8679,.5079,0;7.8204,1.5062,0;8.6869,.003,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.8138,.501,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;6.9475,.0016,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0818,.5022,0;-2.181,4.2491,0;6.9468,-.9984,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;9.9887,1.7547,0;-.4337,.2487,0;8.6924,2.5082,0;9.991,.2553,0;-.4326,-1.2564,0;.8679,1.0079,0;7.3883,1.7577,0;8.688,-.497,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0821,1.0022,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106789
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106789.sdf