CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106895_t0 (7319)

Formula C₂₆H₂₆N₄O₆S

MW 522.57

InChIKey KHLUUPZKKJDSOT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.33

logP 7.0179

PSA 146.64

MR 145.284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.71587

PM7_Total_Energy_ev -6233.99288

PM7_Electronic_Energy_ev -57825.43426

PM7_Dipole_Debye 9.17659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -2.293

PM7_COSMO_Area_square_ang 502.49

PM7_COSMO_Volue_cubic_ang 592.74

PM7_Electron_Affinity_ev 2.293

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 6.333

PM7_Global_Hardness_ev 3.1665

PM7_Global_Softness_ev 0.31580609505763463

PM7_Chemical_Potential_ev -5.4595

PM7_Electronigativity_ev 5.4595

PM7_Back_Donation_Energy_ev -0.791625

PM7_Electrophilicity_ev 4.706480380546345

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

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)N(C(=O)CCC)S(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES CCCC(=O)N(S(=O)(=O)C)c1ccc(c(c1)OC)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O

InChI 1/C26H26N4O6S/c1-5-7-24(31)29(37(4,34)35)17-11-13-21(23(15-17)36-3)27-26-19-12-10-18(30(32)33)14-22(19)28-25-16(2)8-6-9-20(25)26/h6,8-15H,5,7H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H27N4O6S/c1-5-7-24(31)29(37(4,34)35)17-11-13-21(23(15-17)36-3)27-26-19-12-10-18(30(32)33)14-22(19)28-25-16(2)8-6-9-20(25)26/h6,8-15H,5,7H2,1-4H3,(H,27,28)(H,32,33)

AuxInfo 1/1/N:22,21,23,24,26,1,25,4,2,7,5,3,6,8,9,12,15,18,11,10,16,13,19,20,14,17,28,27,29,30,32,31,33,34,35,36,37/E:(32,33)(34,35)/F:m/E:m/CRV:30.5,37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;;s12;;;;s20;s22s25;d13s14;s16s17;s15s20;s18;s30;d20;d30;;;s19s23;s24s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;8.2302,4.5061,0;.8676,-2.5033,0;10.8309,6.0016,0;3.2385,5.6411,0;7.3685,7.0076,0;9.0971,5.0046,0;9.964,5.5031,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9479,-1.0071,0;8.2285,3.5061,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;11.0802,5.5681,0;10.5817,6.435,0;11.2644,6.2508,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;9.3464,4.5711,0;8.8479,5.438,0;9.7148,5.9365,0;10.2133,5.0696,0;2.1628,2.5055,0;

Duplicates CHEMBL106895_t0;CHEMBL106895_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106895_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106895_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106895_t0.sdf

Formula	C₂₆H₂₆N₄O₆S
MW	522.57
InChIKey	KHLUUPZKKJDSOT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.33
logP	7.0179
PSA	146.64
MR	145.284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.71587
PM7_Total_Energy_ev	-6233.99288
PM7_Electronic_Energy_ev	-57825.43426
PM7_Dipole_Debye	9.17659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-2.293
PM7_COSMO_Area_square_ang	502.49
PM7_COSMO_Volue_cubic_ang	592.74
PM7_Electron_Affinity_ev	2.293
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	6.333
PM7_Global_Hardness_ev	3.1665
PM7_Global_Softness_ev	0.31580609505763463
PM7_Chemical_Potential_ev	-5.4595
PM7_Electronigativity_ev	5.4595
PM7_Back_Donation_Energy_ev	-0.791625
PM7_Electrophilicity_ev	4.706480380546345
OPENEYE_Name	~{N}-[3-methoxy-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)N(C(=O)CCC)S(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	CCCC(=O)N(S(=O)(=O)C)c1ccc(c(c1)OC)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O
InChI	1/C26H26N4O6S/c1-5-7-24(31)29(37(4,34)35)17-11-13-21(23(15-17)36-3)27-26-19-12-10-18(30(32)33)14-22(19)28-25-16(2)8-6-9-20(25)26/h6,8-15H,5,7H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H27N4O6S/c1-5-7-24(31)29(37(4,34)35)17-11-13-21(23(15-17)36-3)27-26-19-12-10-18(30(32)33)14-22(19)28-25-16(2)8-6-9-20(25)26/h6,8-15H,5,7H2,1-4H3,(H,27,28)(H,32,33)
AuxInfo	1/1/N:22,21,23,24,26,1,25,4,2,7,5,3,6,8,9,12,15,18,11,10,16,13,19,20,14,17,28,27,29,30,32,31,33,34,35,36,37/E:(32,33)(34,35)/F:m/E:m/CRV:30.5,37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;;s12;;;;s20;s22s25;d13s14;s16s17;s15s20;s18;s30;d20;d30;;;s19s23;s24s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;8.2302,4.5061,0;.8676,-2.5033,0;10.8309,6.0016,0;3.2385,5.6411,0;7.3685,7.0076,0;9.0971,5.0046,0;9.964,5.5031,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9479,-1.0071,0;8.2285,3.5061,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;11.0802,5.5681,0;10.5817,6.435,0;11.2644,6.2508,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;9.3464,4.5711,0;8.8479,5.438,0;9.7148,5.9365,0;10.2133,5.0696,0;2.1628,2.5055,0;
Duplicates	CHEMBL106895_t0;CHEMBL106895_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106895_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106895_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106895_t0.sdf