CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110090_t0 (10878)

Formula C₂₀H₁₆N₄O₄S

MW 408.43

InChIKey SIUYHZUXXQNBTA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 6.0527

PSA 129.13

MR 114.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.07776

PM7_Total_Energy_ev -4770.55853

PM7_Electronic_Energy_ev -38519.52572

PM7_Dipole_Debye 7.54361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -2.322

PM7_COSMO_Area_square_ang 376.53

PM7_COSMO_Volue_cubic_ang 443.87

PM7_Electron_Affinity_ev 2.322

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 6.155

PM7_Global_Hardness_ev 3.0775

PM7_Global_Softness_ev 0.3249390739236393

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -0.769375

PM7_Electrophilicity_ev 4.736734402924451

OPENEYE_Name ~{N}-[4-[(1-nitroacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3c(n2)cccc3[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES O[N](=O)c1cccc2c1c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1

InChI 1/C20H16N4O4S/c1-29(27,28)23-14-11-9-13(10-12-14)21-20-15-5-2-3-6-16(15)22-17-7-4-8-18(19(17)20)24(25)26/h2-12,23H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H17N4O4S/c1-29(27,28)23-14-11-9-13(10-12-14)21-20-15-5-2-3-6-16(15)22-17-7-4-8-18(19(17)20)24(25)26/h2-12,23H,1H3,(H,21,22)(H,25,26)

AuxInfo 1/1/N:20,1,2,3,4,5,6,11,7,8,9,10,16,17,12,14,15,19,13,18,22,21,23,24,25,26,27,28,29/E:(9,10)(11,12)(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4;;d5s12;s6s13;s7d8;s9d10;s12d13;d11s13;;s14d15;s16s18;s17;s19;s24;d24;;;s20s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2154,.0028,0;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;2.6012,.5067,0;4.3415,.5094,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2036,2.7609,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL110090_t0;CHEMBL110090_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110090_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110090_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110090_t0.sdf

Formula	C₂₀H₁₆N₄O₄S
MW	408.43
InChIKey	SIUYHZUXXQNBTA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	6.0527
PSA	129.13
MR	114.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.07776
PM7_Total_Energy_ev	-4770.55853
PM7_Electronic_Energy_ev	-38519.52572
PM7_Dipole_Debye	7.54361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-2.322
PM7_COSMO_Area_square_ang	376.53
PM7_COSMO_Volue_cubic_ang	443.87
PM7_Electron_Affinity_ev	2.322
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	6.155
PM7_Global_Hardness_ev	3.0775
PM7_Global_Softness_ev	0.3249390739236393
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-0.769375
PM7_Electrophilicity_ev	4.736734402924451
OPENEYE_Name	~{N}-[4-[(1-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3c(n2)cccc3[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	O[N](=O)c1cccc2c1c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
InChI	1/C20H16N4O4S/c1-29(27,28)23-14-11-9-13(10-12-14)21-20-15-5-2-3-6-16(15)22-17-7-4-8-18(19(17)20)24(25)26/h2-12,23H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H17N4O4S/c1-29(27,28)23-14-11-9-13(10-12-14)21-20-15-5-2-3-6-16(15)22-17-7-4-8-18(19(17)20)24(25)26/h2-12,23H,1H3,(H,21,22)(H,25,26)
AuxInfo	1/1/N:20,1,2,3,4,5,6,11,7,8,9,10,16,17,12,14,15,19,13,18,22,21,23,24,25,26,27,28,29/E:(9,10)(11,12)(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4;;d5s12;s6s13;s7d8;s9d10;s12d13;d11s13;;s14d15;s16s18;s17;s19;s24;d24;;;s20s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2154,.0028,0;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;2.6012,.5067,0;4.3415,.5094,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2036,2.7609,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL110090_t0;CHEMBL110090_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110090_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110090_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110090_t0.sdf