CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106671_t0 (7063)

Formula C₂₄H₂₄N₄O₄S

MW 464.54

InChIKey XLFPAGZDCCPGNW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 5

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 3.34

logP 7.6131

PSA 129.13

MR 133.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.50084

PM7_Total_Energy_ev -5370.59623

PM7_Electronic_Energy_ev -46303.12743

PM7_Dipole_Debye 4.90352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -2.38

PM7_COSMO_Area_square_ang 464.65

PM7_COSMO_Volue_cubic_ang 531.82

PM7_Electron_Affinity_ev 2.38

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 6.3

PM7_Global_Hardness_ev 3.15

PM7_Global_Softness_ev 0.31746031746031744

PM7_Chemical_Potential_ev -5.53

PM7_Electronigativity_ev 5.53

PM7_Back_Donation_Energy_ev -0.7875

PM7_Electrophilicity_ev 4.854111111111111

OPENEYE_Name ~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]pentane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCC

Canonical_SMILES CCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H24N4O4S/c1-2-3-6-15-33(31,32)27-18-11-9-17(10-12-18)25-24-20-7-4-5-8-22(20)26-23-16-19(28(29)30)13-14-21(23)24/h4-5,7-14,16,27H,2-3,6,15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H25N4O4S/c1-2-3-6-15-33(31,32)27-18-11-9-17(10-12-18)25-24-20-7-4-5-8-22(20)26-23-16-19(28(29)30)13-14-21(23)24/h4-5,7-14,16,27H,2-3,6,15H2,1H3,(H,25,26)(H,29,30)

AuxInfo 1/1/N:20,21,22,1,2,23,3,5,6,7,8,9,10,4,24,11,16,17,19,12,13,14,15,18,26,25,27,28,29,30,31,32,33/E:(9,10)(11,12)(29,30)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;s22;s23;s14d15;s16s18;s17;s19;s28;d28;;;s24s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;-7.3691,1.2353,0;-6.5044,1.7376,0;-5.6397,2.2399,0;-4.775,2.7422,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-2.5433,2.8821,0;-3.548,4.6115,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;4.3417,-2.0068,0;-7.6202,1.6676,0;-7.1179,.8029,0;-7.8014,.9841,0;-6.2532,1.3052,0;-6.7556,2.1699,0;-5.3886,1.8075,0;-5.8909,2.6722,0;-4.5239,2.3099,0;-5.0262,3.1745,0;-3.6592,2.8122,0;-4.1615,3.6769,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL106671_t0;CHEMBL106671_t1;CHEMBL1202968_m2_t0;CHEMBL1202968_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106671_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106671_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106671_t0.sdf

Formula	C₂₄H₂₄N₄O₄S
MW	464.54
InChIKey	XLFPAGZDCCPGNW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	5
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	3.34
logP	7.6131
PSA	129.13
MR	133.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.50084
PM7_Total_Energy_ev	-5370.59623
PM7_Electronic_Energy_ev	-46303.12743
PM7_Dipole_Debye	4.90352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-2.38
PM7_COSMO_Area_square_ang	464.65
PM7_COSMO_Volue_cubic_ang	531.82
PM7_Electron_Affinity_ev	2.38
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	6.3
PM7_Global_Hardness_ev	3.15
PM7_Global_Softness_ev	0.31746031746031744
PM7_Chemical_Potential_ev	-5.53
PM7_Electronigativity_ev	5.53
PM7_Back_Donation_Energy_ev	-0.7875
PM7_Electrophilicity_ev	4.854111111111111
OPENEYE_Name	~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]pentane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCC
Canonical_SMILES	CCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H24N4O4S/c1-2-3-6-15-33(31,32)27-18-11-9-17(10-12-18)25-24-20-7-4-5-8-22(20)26-23-16-19(28(29)30)13-14-21(23)24/h4-5,7-14,16,27H,2-3,6,15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H25N4O4S/c1-2-3-6-15-33(31,32)27-18-11-9-17(10-12-18)25-24-20-7-4-5-8-22(20)26-23-16-19(28(29)30)13-14-21(23)24/h4-5,7-14,16,27H,2-3,6,15H2,1H3,(H,25,26)(H,29,30)
AuxInfo	1/1/N:20,21,22,1,2,23,3,5,6,7,8,9,10,4,24,11,16,17,19,12,13,14,15,18,26,25,27,28,29,30,31,32,33/E:(9,10)(11,12)(29,30)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;s22;s23;s14d15;s16s18;s17;s19;s28;d28;;;s24s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;-7.3691,1.2353,0;-6.5044,1.7376,0;-5.6397,2.2399,0;-4.775,2.7422,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-2.5433,2.8821,0;-3.548,4.6115,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;4.3417,-2.0068,0;-7.6202,1.6676,0;-7.1179,.8029,0;-7.8014,.9841,0;-6.2532,1.3052,0;-6.7556,2.1699,0;-5.3886,1.8075,0;-5.8909,2.6722,0;-4.5239,2.3099,0;-5.0262,3.1745,0;-3.6592,2.8122,0;-4.1615,3.6769,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106671_t0;CHEMBL106671_t1;CHEMBL1202968_m2_t0;CHEMBL1202968_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106671_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106671_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106671_t0.sdf