CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108578 (9194)

Formula C₂₅H₂₅N₃O₃S

MW 447.55

InChIKey ITAQBFHDXPBFEE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 6.7682

PSA 87.75

MR 131.392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.17545

PM7_Total_Energy_ev -5028.70238

PM7_Electronic_Energy_ev -44594.42892

PM7_Dipole_Debye 4.67736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.869

PM7_COSMO_Area_square_ang 448.01

PM7_COSMO_Volue_cubic_ang 527.31

PM7_Electron_Affinity_ev 1.869

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 6.654

PM7_Global_Hardness_ev 3.327

PM7_Global_Softness_ev 0.30057108506161706

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.83175

PM7_Electrophilicity_ev 4.057471596032462

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-pentanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CCCC)S(=O)(=O)C

Canonical_SMILES CCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C25H25N3O3S/c1-3-4-13-24(29)28(32(2,30)31)19-16-14-18(15-17-19)26-25-20-9-5-7-11-22(20)27-23-12-8-6-10-21(23)25/h5-12,14-17H,3-4,13H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H25N3O3S/c1-3-4-13-24(29)28(32(2,30)31)19-16-14-18(15-17-19)26-25-20-9-5-7-11-22(20)27-23-12-8-6-10-21(23)25/h5-12,14-17H,3-4,13H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:21,22,24,25,1,2,3,4,5,6,7,8,23,9,10,11,12,17,18,13,14,15,16,20,19,27,26,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s21;s23s24;s15d16;s17s19;s18s20;d20;;;s22s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/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;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;-2.1836,5.2491,0;-5.6531,7.2399,0;-3.9103,3.2445,0;-3.051,5.7468,0;-4.7857,6.7422,0;-3.9184,6.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-1.3189,5.7514,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.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;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;-5.4042,7.6735,0;-5.9019,6.8062,0;-6.0867,7.4887,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;-2.8022,6.1805,0;-3.2998,5.3131,0;-5.0346,6.3085,0;-4.5369,7.1759,0;-3.6695,6.6782,0;-4.1672,5.8108,0;3.0309,1.7579,0;

Duplicates CHEMBL108578;CHEMBL3252067_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108578.sdf

Formula	C₂₅H₂₅N₃O₃S
MW	447.55
InChIKey	ITAQBFHDXPBFEE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	6.7682
PSA	87.75
MR	131.392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.17545
PM7_Total_Energy_ev	-5028.70238
PM7_Electronic_Energy_ev	-44594.42892
PM7_Dipole_Debye	4.67736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.869
PM7_COSMO_Area_square_ang	448.01
PM7_COSMO_Volue_cubic_ang	527.31
PM7_Electron_Affinity_ev	1.869
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	6.654
PM7_Global_Hardness_ev	3.327
PM7_Global_Softness_ev	0.30057108506161706
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.83175
PM7_Electrophilicity_ev	4.057471596032462
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-pentanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CCCC)S(=O)(=O)C
Canonical_SMILES	CCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C25H25N3O3S/c1-3-4-13-24(29)28(32(2,30)31)19-16-14-18(15-17-19)26-25-20-9-5-7-11-22(20)27-23-12-8-6-10-21(23)25/h5-12,14-17H,3-4,13H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H25N3O3S/c1-3-4-13-24(29)28(32(2,30)31)19-16-14-18(15-17-19)26-25-20-9-5-7-11-22(20)27-23-12-8-6-10-21(23)25/h5-12,14-17H,3-4,13H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:21,22,24,25,1,2,3,4,5,6,7,8,23,9,10,11,12,17,18,13,14,15,16,20,19,27,26,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s21;s23s24;s15d16;s17s19;s18s20;d20;;;s22s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/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;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;-2.1836,5.2491,0;-5.6531,7.2399,0;-3.9103,3.2445,0;-3.051,5.7468,0;-4.7857,6.7422,0;-3.9184,6.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-1.3189,5.7514,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.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;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;-5.4042,7.6735,0;-5.9019,6.8062,0;-6.0867,7.4887,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;-2.8022,6.1805,0;-3.2998,5.3131,0;-5.0346,6.3085,0;-4.5369,7.1759,0;-3.6695,6.6782,0;-4.1672,5.8108,0;3.0309,1.7579,0;
Duplicates	CHEMBL108578;CHEMBL3252067_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108578.sdf