CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110533 (11392)

Formula C₂₃H₂₄N₄O₂S

MW 420.53

InChIKey JJLGWJMVMGDQKZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 6.4614

PSA 91.5

MR 126.3

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.91797

PM7_Total_Energy_ev -4660.32954

PM7_Electronic_Energy_ev -40043.74313

PM7_Dipole_Debye 6.59602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.879

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 424.76

PM7_COSMO_Volue_cubic_ang 489.09

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 7.879

PM7_Energy_Gap_ev 6.495

PM7_Global_Hardness_ev 3.2475

PM7_Global_Softness_ev 0.30792917628945343

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -0.811875

PM7_Electrophilicity_ev 3.302662394149346

OPENEYE_Name ~{N}-[4-[[3,4-dimethyl-6-(methylamino)acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1cc(c(c2c1c(c3ccc(cc3n2)NC)Nc4ccc(cc4)NS(=O)(=O)C)C)C

Canonical_SMILES CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1C)C

InChI 1/C23H24N4O2S/c1-14-5-11-20-22(15(14)2)26-21-13-18(24-3)10-12-19(21)23(20)25-16-6-8-17(9-7-16)27-30(4,28)29/h5-13,24,27H,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H24N4O2S/c1-14-5-11-20-22(15(14)2)26-21-13-18(24-3)10-12-19(21)23(20)25-16-6-8-17(9-7-16)27-30(4,28)29/h5-13,24,27H,1-4H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,23,3,5,6,7,8,4,1,2,9,12,13,16,17,18,11,10,14,15,19,26,25,24,27,28,29,30/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;s2;s3;d12;s9s11;d10s13;s5d6;s7d8;s4d9;s10d11;s12;s13;;;d14s15;s16s19;s18s22;s17;;;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;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;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;.8679,-1.5033,0;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;-.8653,-1.507,0;.8676,-2.5033,0;6.0803,-2.5062,0;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;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;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 CHEMBL110533

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110533.sdf

Formula	C₂₃H₂₄N₄O₂S
MW	420.53
InChIKey	JJLGWJMVMGDQKZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	6.4614
PSA	91.5
MR	126.3
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.91797
PM7_Total_Energy_ev	-4660.32954
PM7_Electronic_Energy_ev	-40043.74313
PM7_Dipole_Debye	6.59602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.879
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	424.76
PM7_COSMO_Volue_cubic_ang	489.09
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	7.879
PM7_Energy_Gap_ev	6.495
PM7_Global_Hardness_ev	3.2475
PM7_Global_Softness_ev	0.30792917628945343
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-0.811875
PM7_Electrophilicity_ev	3.302662394149346
OPENEYE_Name	~{N}-[4-[[3,4-dimethyl-6-(methylamino)acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1cc(c(c2c1c(c3ccc(cc3n2)NC)Nc4ccc(cc4)NS(=O)(=O)C)C)C
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1C)C
InChI	1/C23H24N4O2S/c1-14-5-11-20-22(15(14)2)26-21-13-18(24-3)10-12-19(21)23(20)25-16-6-8-17(9-7-16)27-30(4,28)29/h5-13,24,27H,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H24N4O2S/c1-14-5-11-20-22(15(14)2)26-21-13-18(24-3)10-12-19(21)23(20)25-16-6-8-17(9-7-16)27-30(4,28)29/h5-13,24,27H,1-4H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,23,3,5,6,7,8,4,1,2,9,12,13,16,17,18,11,10,14,15,19,26,25,24,27,28,29,30/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;s2;s3;d12;s9s11;d10s13;s5d6;s7d8;s4d9;s10d11;s12;s13;;;d14s15;s16s19;s18s22;s17;;;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;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;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;.8679,-1.5033,0;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;-.8653,-1.507,0;.8676,-2.5033,0;6.0803,-2.5062,0;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;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;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	CHEMBL110533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110533.sdf