CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108057_t0 (8619)

Formula C₂₁H₁₈N₄O₅S

MW 438.46

InChIKey KNYLSAXQGSKKBU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 6.0613

PSA 138.36

MR 120.796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.89844

PM7_Total_Energy_ev -5215.67799

PM7_Electronic_Energy_ev -42082.14194

PM7_Dipole_Debye 10.37789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -2.298

PM7_COSMO_Area_square_ang 416.27

PM7_COSMO_Volue_cubic_ang 481.11

PM7_Electron_Affinity_ev 2.298

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 6.196

PM7_Global_Hardness_ev 3.098

PM7_Global_Softness_ev 0.32278889606197547

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.7745

PM7_Electrophilicity_ev 4.6992924467398325

OPENEYE_Name ~{N}-[4-[(2-methoxy-6-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4)NS(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES COc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)[N](=O)O

InChI 1/C21H18N4O5S/c1-30-16-8-10-19-18(12-16)21(17-9-7-15(25(26)27)11-20(17)23-19)22-13-3-5-14(6-4-13)24-31(2,28)29/h3-12,24H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H19N4O5S/c1-30-16-8-10-19-18(12-16)21(17-9-7-15(25(26)27)11-20(17)23-19)22-13-3-5-14(6-4-13)24-31(2,28)29/h3-12,24H,1-2H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:20,21,3,4,5,6,7,8,1,2,10,9,15,16,18,19,11,12,13,14,17,23,22,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s9;s2s12;s10d11;s3d4;s5d6;s11d12;s7d10;s8d9;;;d13s14;s15s17;s16;s18;s25;d25;;;s19s20;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3422,-1.5068,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;;5.2158,-1.0053,0;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;2.6012,.5067,0;0,-1.0057,0;5.2154,.0028,0;6.0824,1.5022,0;-3.2598,2.8713,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.8653,-1.507,0;-.8638,-2.507,0;-1.732,-1.0083,0;-1.8928,2.5089,0;-2.8974,4.2383,0;6.0818,.5022,0;-2.3951,3.3736,0;.8679,1.0079,0;4.3417,-2.0068,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-.4337,.2487,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL108057_t0;CHEMBL108057_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108057_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108057_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108057_t0.sdf

Formula	C₂₁H₁₈N₄O₅S
MW	438.46
InChIKey	KNYLSAXQGSKKBU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	6.0613
PSA	138.36
MR	120.796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.89844
PM7_Total_Energy_ev	-5215.67799
PM7_Electronic_Energy_ev	-42082.14194
PM7_Dipole_Debye	10.37789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-2.298
PM7_COSMO_Area_square_ang	416.27
PM7_COSMO_Volue_cubic_ang	481.11
PM7_Electron_Affinity_ev	2.298
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	6.196
PM7_Global_Hardness_ev	3.098
PM7_Global_Softness_ev	0.32278889606197547
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.7745
PM7_Electrophilicity_ev	4.6992924467398325
OPENEYE_Name	~{N}-[4-[(2-methoxy-6-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4)NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	COc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)[N](=O)O
InChI	1/C21H18N4O5S/c1-30-16-8-10-19-18(12-16)21(17-9-7-15(25(26)27)11-20(17)23-19)22-13-3-5-14(6-4-13)24-31(2,28)29/h3-12,24H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N4O5S/c1-30-16-8-10-19-18(12-16)21(17-9-7-15(25(26)27)11-20(17)23-19)22-13-3-5-14(6-4-13)24-31(2,28)29/h3-12,24H,1-2H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,3,4,5,6,7,8,1,2,10,9,15,16,18,19,11,12,13,14,17,23,22,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s9;s2s12;s10d11;s3d4;s5d6;s11d12;s7d10;s8d9;;;d13s14;s15s17;s16;s18;s25;d25;;;s19s20;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3422,-1.5068,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;;5.2158,-1.0053,0;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;2.6012,.5067,0;0,-1.0057,0;5.2154,.0028,0;6.0824,1.5022,0;-3.2598,2.8713,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.8653,-1.507,0;-.8638,-2.507,0;-1.732,-1.0083,0;-1.8928,2.5089,0;-2.8974,4.2383,0;6.0818,.5022,0;-2.3951,3.3736,0;.8679,1.0079,0;4.3417,-2.0068,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-.4337,.2487,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL108057_t0;CHEMBL108057_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108057_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108057_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108057_t0.sdf