CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111592_m2 (12643)

Formula C₂₆H₂₃N₄O₂S

MW 455.55

InChIKey WDMNVEQVXDUFIS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 6.0657

PSA 83.35

MR 135.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.35451

PM7_Total_Energy_ev -5007.89495

PM7_Electronic_Energy_ev -46892.25517

PM7_Dipole_Debye 7.69761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -5.076

PM7_COSMO_Area_square_ang 417.32

PM7_COSMO_Volue_cubic_ang 536.6

PM7_Electron_Affinity_ev 5.076

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 5.59

PM7_Global_Hardness_ev 2.795

PM7_Global_Softness_ev 0.35778175313059035

PM7_Chemical_Potential_ev -7.871

PM7_Electronigativity_ev 7.871

PM7_Back_Donation_Energy_ev -0.69875

PM7_Electrophilicity_ev 11.082762254025045

OPENEYE_Name ~{N}-[3-(acridin-9-ylamino)-5-(pyridin-1-ium-1-ylmethyl)phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NS(=O)(=O)C)C[n+]5ccccc5

Canonical_SMILES CS(=O)(=O)Nc1cc(cc(c1)C[n+]1ccccc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H23N4O2S/c1-33(31,32)29-21-16-19(18-30-13-7-2-8-14-30)15-20(17-21)27-26-22-9-3-5-11-24(22)28-25-12-6-4-10-23(25)26/h2-17,29H,18H2,1H3,(H,27,28)/q+1/f/h27H

InChI_3D 1S/C26H23N4O2S/c1-33(31,32)29-21-16-19(18-30-13-7-2-8-14-30)15-20(17-21)27-26-22-9-3-5-11-24(22)28-25-12-6-4-10-23(25)26/h2-17,29H,18H2,1H3,(H,27,28)/q+1

AuxInfo 1/1/N:25,5,1,2,3,4,6,7,8,9,10,11,15,16,12,13,14,26,19,22,23,17,18,20,21,24,29,27,30,28,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)(31,32)/F:m/E:m/CRV:30+1,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1;d2;s3;d4;;;;s6;d7;d8;s9;d12s13;d10s17;s11s18;s12d14;d13s14;s17d18;;s19;s20d21;d15s16s26;s22s24;s23;;;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.2102,8.6395,0;-.6574,8.1422,0;1.0776,8.1418,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.0745,4.1277,0;-.6606,4.1255,0;.2087,2.624,0;-.6576,7.137,0;1.0774,7.1366,0;1.7358,0,0;3.4735,.0022,0;.2093,4.6291,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6653,3.1203,0;2.6012,.5067,0;-3.264,3.6172,0;.2095,5.6291,0;2.6038,-1.5046,0;.2098,6.6291,0;2.5965,2.2567,0;-1.5307,2.6193,0;-2.8963,2.2516,0;-1.8984,3.9849,0;-2.3974,3.1182,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.2104,9.1395,0;-1.09,8.393,0;1.5103,8.3924,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.5072,4.3782,0;-1.0932,4.3762,0;.2108,2.124,0;-1.0914,6.8884,0;1.5111,6.8878,0;-3.0145,4.0505,0;-3.5135,3.1838,0;-3.6973,3.8666,0;.7095,5.629,0;-.2905,5.6293,0;3.0289,2.5078,0;-1.5301,2.1193,0;

Duplicates CHEMBL111592_m2;CHEMBL1180019

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111592_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111592_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111592_m2.sdf

Formula	C₂₆H₂₃N₄O₂S
MW	455.55
InChIKey	WDMNVEQVXDUFIS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	6.0657
PSA	83.35
MR	135.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.35451
PM7_Total_Energy_ev	-5007.89495
PM7_Electronic_Energy_ev	-46892.25517
PM7_Dipole_Debye	7.69761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-5.076
PM7_COSMO_Area_square_ang	417.32
PM7_COSMO_Volue_cubic_ang	536.6
PM7_Electron_Affinity_ev	5.076
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	5.59
PM7_Global_Hardness_ev	2.795
PM7_Global_Softness_ev	0.35778175313059035
PM7_Chemical_Potential_ev	-7.871
PM7_Electronigativity_ev	7.871
PM7_Back_Donation_Energy_ev	-0.69875
PM7_Electrophilicity_ev	11.082762254025045
OPENEYE_Name	~{N}-[3-(acridin-9-ylamino)-5-(pyridin-1-ium-1-ylmethyl)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NS(=O)(=O)C)C[n+]5ccccc5
Canonical_SMILES	CS(=O)(=O)Nc1cc(cc(c1)C[n+]1ccccc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H23N4O2S/c1-33(31,32)29-21-16-19(18-30-13-7-2-8-14-30)15-20(17-21)27-26-22-9-3-5-11-24(22)28-25-12-6-4-10-23(25)26/h2-17,29H,18H2,1H3,(H,27,28)/q+1/f/h27H
InChI_3D	1S/C26H23N4O2S/c1-33(31,32)29-21-16-19(18-30-13-7-2-8-14-30)15-20(17-21)27-26-22-9-3-5-11-24(22)28-25-12-6-4-10-23(25)26/h2-17,29H,18H2,1H3,(H,27,28)/q+1
AuxInfo	1/1/N:25,5,1,2,3,4,6,7,8,9,10,11,15,16,12,13,14,26,19,22,23,17,18,20,21,24,29,27,30,28,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)(31,32)/F:m/E:m/CRV:30+1,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1;d2;s3;d4;;;;s6;d7;d8;s9;d12s13;d10s17;s11s18;s12d14;d13s14;s17d18;;s19;s20d21;d15s16s26;s22s24;s23;;;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.2102,8.6395,0;-.6574,8.1422,0;1.0776,8.1418,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.0745,4.1277,0;-.6606,4.1255,0;.2087,2.624,0;-.6576,7.137,0;1.0774,7.1366,0;1.7358,0,0;3.4735,.0022,0;.2093,4.6291,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6653,3.1203,0;2.6012,.5067,0;-3.264,3.6172,0;.2095,5.6291,0;2.6038,-1.5046,0;.2098,6.6291,0;2.5965,2.2567,0;-1.5307,2.6193,0;-2.8963,2.2516,0;-1.8984,3.9849,0;-2.3974,3.1182,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.2104,9.1395,0;-1.09,8.393,0;1.5103,8.3924,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.5072,4.3782,0;-1.0932,4.3762,0;.2108,2.124,0;-1.0914,6.8884,0;1.5111,6.8878,0;-3.0145,4.0505,0;-3.5135,3.1838,0;-3.6973,3.8666,0;.7095,5.629,0;-.2905,5.6293,0;3.0289,2.5078,0;-1.5301,2.1193,0;
Duplicates	CHEMBL111592_m2;CHEMBL1180019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111592_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111592_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111592_m2.sdf