CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110839 (11732)

Formula C₂₀H₁₉N₅O₂S

MW 393.46

InChIKey SSUGGGOJEFVAIS-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 32.0763

PM7_Total_Energy_ev -4410.27707

PM7_Electronic_Energy_ev -35824.99907

PM7_Dipole_Debye 5.59591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.785

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 386.45

PM7_COSMO_Volue_cubic_ang 442.38

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 7.785

PM7_Energy_Gap_ev 6.284

PM7_Global_Hardness_ev 3.142

PM7_Global_Softness_ev 0.31826861871419476

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -0.7855

PM7_Electrophilicity_ev 3.4305297581158496

OPENEYE_Name ~{N}-[4-[(2,7-diaminoacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1nc3ccc(cc3c2Nc4ccc(cc4)NS(=O)(=O)C)N)N

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

InChI 1/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-10-12(21)2-8-18(16)24-19-9-3-13(22)11-17(19)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)23-20-16-10-12(21)2-8-18(16)24-19-9-3-13(22)11-17(19)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:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s9;s10;s1d11;s2s12;s5d6;s7d8;s3d9;s4d10;s11d12;;s13d14;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,-1.5033,0;4.3422,-1.5068,0;0,-1.0057,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;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;-3.2598,2.8712,0;2.6038,-1.5046,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.8928,2.5089,0;-2.8974,4.2382,0;-2.3951,3.3736,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1206,0;.2092,4.3779,0;.8679,1.0079,0;4.3406,1.0094,0;-3.511,3.3036,0;-3.0087,2.4389,0;-3.6922,2.6201,0;-1.2998,.2462,0;-.869,.9975,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL110839

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110839.sdf

Formula	C₂₀H₁₉N₅O₂S
MW	393.46
InChIKey	SSUGGGOJEFVAIS-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	32.0763
PM7_Total_Energy_ev	-4410.27707
PM7_Electronic_Energy_ev	-35824.99907
PM7_Dipole_Debye	5.59591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.785
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	386.45
PM7_COSMO_Volue_cubic_ang	442.38
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	7.785
PM7_Energy_Gap_ev	6.284
PM7_Global_Hardness_ev	3.142
PM7_Global_Softness_ev	0.31826861871419476
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-0.7855
PM7_Electrophilicity_ev	3.4305297581158496
OPENEYE_Name	~{N}-[4-[(2,7-diaminoacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1nc3ccc(cc3c2Nc4ccc(cc4)NS(=O)(=O)C)N)N
Canonical_SMILES	Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)ccc(c1)N
InChI	1/C20H19N5O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-10-12(21)2-8-18(16)24-19-9-3-13(22)11-17(19)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)23-20-16-10-12(21)2-8-18(16)24-19-9-3-13(22)11-17(19)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:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s9;s10;s1d11;s2s12;s5d6;s7d8;s3d9;s4d10;s11d12;;s13d14;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,-1.5033,0;4.3422,-1.5068,0;0,-1.0057,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;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;-3.2598,2.8712,0;2.6038,-1.5046,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.8928,2.5089,0;-2.8974,4.2382,0;-2.3951,3.3736,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1206,0;.2092,4.3779,0;.8679,1.0079,0;4.3406,1.0094,0;-3.511,3.3036,0;-3.0087,2.4389,0;-3.6922,2.6201,0;-1.2998,.2462,0;-.869,.9975,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL110839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110839.sdf