CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110874 (11779)

Formula C₂₀H₁₉N₅O₂S

MW 393.46

InChIKey JGTIDLUABTVGCX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 6.0567

PSA 131.51

MR 115.871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.81478

PM7_Total_Energy_ev -4410.30118

PM7_Electronic_Energy_ev -35620.90941

PM7_Dipole_Debye 5.72508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.834

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 386.59

PM7_COSMO_Volue_cubic_ang 440.16

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 7.834

PM7_Energy_Gap_ev 6.306

PM7_Global_Hardness_ev 3.153

PM7_Global_Softness_ev 0.3171582619727244

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.78825

PM7_Electrophilicity_ev 3.4747480177608625

OPENEYE_Name ~{N}-[4-[(2,6-diaminoacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3cc(ccc3n2)N)Nc4ccc(cc4)NS(=O)(=O)C)N

Canonical_SMILES Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N

InChI 1/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-13(22)11-19(16)24-18-9-3-12(21)10-17(18)20/h2-11,25H,21-22H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-13(22)11-19(16)24-18-9-3-12(21)10-17(18)20/h2-11,25H,21-22H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,3,4,5,6,7,8,1,2,9,10,17,18,15,16,11,12,13,14,19,22,23,24,21,25,26,27,28/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s9;s2s12;s10d11;s5d6;s7d8;s4d9;s3d10;s11d12;;d13s14;s17;s18;s15s19;s16;;;s20s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s22;s23;s23;s24;s25;/rC:.8679,.5079,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;0,-1.0057,0;2.6012,.5067,0;-3.2598,2.8713,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.8928,2.5089,0;-2.8974,4.2383,0;-2.3951,3.3736,0;.8679,1.0079,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2558,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;4.3406,1.0094,0;.8677,-2.0033,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0821,1.0022,0;6.5146,.2519,0;-.8645,-2.007,0;-1.2987,-1.2577,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL110874

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110874.sdf

Formula	C₂₀H₁₉N₅O₂S
MW	393.46
InChIKey	JGTIDLUABTVGCX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	6.0567
PSA	131.51
MR	115.871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.81478
PM7_Total_Energy_ev	-4410.30118
PM7_Electronic_Energy_ev	-35620.90941
PM7_Dipole_Debye	5.72508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.834
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	386.59
PM7_COSMO_Volue_cubic_ang	440.16
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	7.834
PM7_Energy_Gap_ev	6.306
PM7_Global_Hardness_ev	3.153
PM7_Global_Softness_ev	0.3171582619727244
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.78825
PM7_Electrophilicity_ev	3.4747480177608625
OPENEYE_Name	~{N}-[4-[(2,6-diaminoacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)N)Nc4ccc(cc4)NS(=O)(=O)C)N
Canonical_SMILES	Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N
InChI	1/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-13(22)11-19(16)24-18-9-3-12(21)10-17(18)20/h2-11,25H,21-22H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-13(22)11-19(16)24-18-9-3-12(21)10-17(18)20/h2-11,25H,21-22H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,3,4,5,6,7,8,1,2,9,10,17,18,15,16,11,12,13,14,19,22,23,24,21,25,26,27,28/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s9;s2s12;s10d11;s5d6;s7d8;s4d9;s3d10;s11d12;;d13s14;s17;s18;s15s19;s16;;;s20s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s22;s23;s23;s24;s25;/rC:.8679,.5079,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;0,-1.0057,0;2.6012,.5067,0;-3.2598,2.8713,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.8928,2.5089,0;-2.8974,4.2383,0;-2.3951,3.3736,0;.8679,1.0079,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2558,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;4.3406,1.0094,0;.8677,-2.0033,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0821,1.0022,0;6.5146,.2519,0;-.8645,-2.007,0;-1.2987,-1.2577,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL110874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110874.sdf