CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106890 (7314)

Formula C₂₁H₂₁N₄O₂S

MW 393.48

InChIKey MCYOWADSTOXWPL-GVXNVZCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 5.3228

PSA 96.48

MR 117.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.41936

PM7_Total_Energy_ev -4367.56601

PM7_Electronic_Energy_ev -36229.98103

PM7_Dipole_Debye 16.59566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -5.536

PM7_COSMO_Area_square_ang 390.22

PM7_COSMO_Volue_cubic_ang 452.43

PM7_Electron_Affinity_ev 5.536

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 5.371

PM7_Global_Hardness_ev 2.6855

PM7_Global_Softness_ev 0.3723701359150996

PM7_Chemical_Potential_ev -8.2215

PM7_Electronigativity_ev 8.2215

PM7_Back_Donation_Energy_ev -0.671375

PM7_Electrophilicity_ev 12.584818888475144

OPENEYE_Name ~{N}-[4-[(2-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cc(ccc3[n+]2C)N)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c([n+]2C)cccc1

InChI 1/C21H20N4O2S/c1-25-19-6-4-3-5-17(19)21(18-13-14(22)7-12-20(18)25)23-15-8-10-16(11-9-15)24-28(2,26)27/h3-13,24H,22H2,1-2H3/p+1/fC21H21N4O2S/h23H/q+1

InChI_3D 1S/C21H20N4O2S/c1-25-19-6-4-3-5-17(19)21(18-13-14(22)7-12-20(18)25)23-15-8-10-16(11-9-15)24-28(2,26)27/h3-13,24H,22H2,1-2H3/p+1

AuxInfo 1/5/N:20,21,1,2,3,4,6,7,8,9,10,5,11,18,16,17,12,13,14,15,19,23,24,25,22,26,27,28/E:(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;;s14d15s20;s18;s16s19;s17;;;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.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;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;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.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;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL106890

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106890.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106890.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106890.sdf

Formula	C₂₁H₂₁N₄O₂S
MW	393.48
InChIKey	MCYOWADSTOXWPL-GVXNVZCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	5.3228
PSA	96.48
MR	117.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.41936
PM7_Total_Energy_ev	-4367.56601
PM7_Electronic_Energy_ev	-36229.98103
PM7_Dipole_Debye	16.59566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-5.536
PM7_COSMO_Area_square_ang	390.22
PM7_COSMO_Volue_cubic_ang	452.43
PM7_Electron_Affinity_ev	5.536
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	5.371
PM7_Global_Hardness_ev	2.6855
PM7_Global_Softness_ev	0.3723701359150996
PM7_Chemical_Potential_ev	-8.2215
PM7_Electronigativity_ev	8.2215
PM7_Back_Donation_Energy_ev	-0.671375
PM7_Electrophilicity_ev	12.584818888475144
OPENEYE_Name	~{N}-[4-[(2-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3[n+]2C)N)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c([n+]2C)cccc1
InChI	1/C21H20N4O2S/c1-25-19-6-4-3-5-17(19)21(18-13-14(22)7-12-20(18)25)23-15-8-10-16(11-9-15)24-28(2,26)27/h3-13,24H,22H2,1-2H3/p+1/fC21H21N4O2S/h23H/q+1
InChI_3D	1S/C21H20N4O2S/c1-25-19-6-4-3-5-17(19)21(18-13-14(22)7-12-20(18)25)23-15-8-10-16(11-9-15)24-28(2,26)27/h3-13,24H,22H2,1-2H3/p+1
AuxInfo	1/5/N:20,21,1,2,3,4,6,7,8,9,10,5,11,18,16,17,12,13,14,15,19,23,24,25,22,26,27,28/E:(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;;s14d15s20;s18;s16s19;s17;;;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.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;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;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.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;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;6.0821,1.0022,0;6.5146,.2519,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106890
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106890.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106890.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106890.sdf