CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107431_t0 (7931)

Formula C₂₁H₁₈N₄O₅S

MW 438.46

InChIKey XGPDPHHZIFRVCA-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 -6.74211

PM7_Total_Energy_ev -5215.65248

PM7_Electronic_Energy_ev -42296.45785

PM7_Dipole_Debye 9.58969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -2.338

PM7_COSMO_Area_square_ang 413.07

PM7_COSMO_Volue_cubic_ang 479.38

PM7_Electron_Affinity_ev 2.338

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 6.18

PM7_Global_Hardness_ev 3.09

PM7_Global_Softness_ev 0.32362459546925565

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -0.7725

PM7_Electrophilicity_ev 4.767505501618123

OPENEYE_Name ~{N}-[4-[(5-methoxy-3-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES COc1cccc2c1nc1cc(ccc1c2Nc1ccc(cc1)NS(=O)(=O)C)[N](=O)O

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

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

AuxInfo 1/1/N:20,21,1,2,9,4,5,6,7,8,3,10,15,16,18,12,11,13,19,17,14,23,22,24,25,26,27,28,29,30,31/E:(6,7)(8,9)(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;;s2;s3;s10s12;d11;s4d5;s6d7;s11d12;s8d10;d9s14;;;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;4.3415,.5094,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;.8676,-2.5033,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107431_t0;CHEMBL107431_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107431_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107431_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107431_t0.sdf

Formula	C₂₁H₁₈N₄O₅S
MW	438.46
InChIKey	XGPDPHHZIFRVCA-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	-6.74211
PM7_Total_Energy_ev	-5215.65248
PM7_Electronic_Energy_ev	-42296.45785
PM7_Dipole_Debye	9.58969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-2.338
PM7_COSMO_Area_square_ang	413.07
PM7_COSMO_Volue_cubic_ang	479.38
PM7_Electron_Affinity_ev	2.338
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	6.18
PM7_Global_Hardness_ev	3.09
PM7_Global_Softness_ev	0.32362459546925565
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-0.7725
PM7_Electrophilicity_ev	4.767505501618123
OPENEYE_Name	~{N}-[4-[(5-methoxy-3-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	COc1cccc2c1nc1cc(ccc1c2Nc1ccc(cc1)NS(=O)(=O)C)[N](=O)O
InChI	1/C21H18N4O5S/c1-30-19-5-3-4-17-20(22-13-6-8-14(9-7-13)24-31(2,28)29)16-11-10-15(25(26)27)12-18(16)23-21(17)19/h3-12,24H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N4O5S/c1-30-19-5-3-4-17-20(22-13-6-8-14(9-7-13)24-31(2,28)29)16-11-10-15(25(26)27)12-18(16)23-21(17)19/h3-12,24H,1-2H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,1,2,9,4,5,6,7,8,3,10,15,16,18,12,11,13,19,17,14,23,22,24,25,26,27,28,29,30,31/E:(6,7)(8,9)(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;;s2;s3;s10s12;d11;s4d5;s6d7;s11d12;s8d10;d9s14;;;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;4.3415,.5094,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;.8676,-2.5033,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107431_t0;CHEMBL107431_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107431_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107431_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107431_t0.sdf