CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110092 (10879)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey YGYKWVXHIHQHGT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 6.0172

PSA 108.57

MR 129.292

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.18659

PM7_Total_Energy_ev -5078.31351

PM7_Electronic_Energy_ev -45085.05216

PM7_Dipole_Debye 6.73895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -1.917

PM7_COSMO_Area_square_ang 430.43

PM7_COSMO_Volue_cubic_ang 533.67

PM7_Electron_Affinity_ev 1.917

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 4.122146282245827

OPENEYE_Name ~{N}-[3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propyl]acetamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=O)C

Canonical_SMILES CC(=O)NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H24N4O3S/c1-17(29)25-15-6-16-32(30,31)28-19-13-11-18(12-14-19)26-24-20-7-2-4-9-22(20)27-23-10-5-3-8-21(23)24/h2-5,7-14,28H,6,15-16H2,1H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H24N4O3S/c1-17(29)25-15-6-16-32(30,31)28-19-13-11-18(12-14-19)26-24-20-7-2-4-9-22(20)27-23-10-5-3-8-21(23)24/h2-5,7-14,28H,6,15-16H2,1H3,(H,25,29)(H,26,27)

AuxInfo 1/1/N:21,1,2,3,4,22,5,6,7,8,9,10,11,12,23,24,20,17,18,13,14,15,16,19,28,26,25,27,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;s22;s22;s15d16;s17s19;s18;s20s23;d20;;;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;11.7008,1.5362,0;12.5681,1.0385,0;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;11.6981,2.5362,0;10.8361,1.0339,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;12.3193,.6049,0;12.817,1.4722,0;13.0018,.7897,0;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;12.1304,2.7874,0;

Duplicates CHEMBL110092;CHEMBL3277423_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110092.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	YGYKWVXHIHQHGT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	6.0172
PSA	108.57
MR	129.292
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.18659
PM7_Total_Energy_ev	-5078.31351
PM7_Electronic_Energy_ev	-45085.05216
PM7_Dipole_Debye	6.73895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-1.917
PM7_COSMO_Area_square_ang	430.43
PM7_COSMO_Volue_cubic_ang	533.67
PM7_Electron_Affinity_ev	1.917
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	4.122146282245827
OPENEYE_Name	~{N}-[3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=O)C
Canonical_SMILES	CC(=O)NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H24N4O3S/c1-17(29)25-15-6-16-32(30,31)28-19-13-11-18(12-14-19)26-24-20-7-2-4-9-22(20)27-23-10-5-3-8-21(23)24/h2-5,7-14,28H,6,15-16H2,1H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H24N4O3S/c1-17(29)25-15-6-16-32(30,31)28-19-13-11-18(12-14-19)26-24-20-7-2-4-9-22(20)27-23-10-5-3-8-21(23)24/h2-5,7-14,28H,6,15-16H2,1H3,(H,25,29)(H,26,27)
AuxInfo	1/1/N:21,1,2,3,4,22,5,6,7,8,9,10,11,12,23,24,20,17,18,13,14,15,16,19,28,26,25,27,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;s22;s22;s15d16;s17s19;s18;s20s23;d20;;;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;11.7008,1.5362,0;12.5681,1.0385,0;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;11.6981,2.5362,0;10.8361,1.0339,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;12.3193,.6049,0;12.817,1.4722,0;13.0018,.7897,0;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;12.1304,2.7874,0;
Duplicates	CHEMBL110092;CHEMBL3277423_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110092.sdf