CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107621 (8139)

Formula C₂₄H₂₅N₃O₃S

MW 435.54

InChIKey VIUFFRIXTDUOPP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

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 4.4

logP 6.9088

PSA 88.7

MR 127.975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.30971

PM7_Total_Energy_ev -4905.10632

PM7_Electronic_Energy_ev -42971.52217

PM7_Dipole_Debye 2.00082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 442.09

PM7_COSMO_Volue_cubic_ang 514.03

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 3.7120356921407534

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]butane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H25N3O3S/c1-3-4-15-31(28,29)27-17-13-14-22(23(16-17)30-2)26-24-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H25N3O3S/c1-3-4-15-31(28,29)27-17-13-14-22(23(16-17)30-2)26-24-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,24,11,16,12,13,14,15,17,19,18,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s20;s22;s23;s14d15;s17s18;s16;;;s19s21;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;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;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;11.6909,2.5001,0;3.2385,5.6411,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.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;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;11.4401,2.0675,0;11.9416,2.9327,0;12.1235,2.2494,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL107621;CHEMBL1984865_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107621.sdf

Formula	C₂₄H₂₅N₃O₃S
MW	435.54
InChIKey	VIUFFRIXTDUOPP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
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	4.4
logP	6.9088
PSA	88.7
MR	127.975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.30971
PM7_Total_Energy_ev	-4905.10632
PM7_Electronic_Energy_ev	-42971.52217
PM7_Dipole_Debye	2.00082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	442.09
PM7_COSMO_Volue_cubic_ang	514.03
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	3.7120356921407534
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]butane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H25N3O3S/c1-3-4-15-31(28,29)27-17-13-14-22(23(16-17)30-2)26-24-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H25N3O3S/c1-3-4-15-31(28,29)27-17-13-14-22(23(16-17)30-2)26-24-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,24,11,16,12,13,14,15,17,19,18,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s20;s22;s23;s14d15;s17s18;s16;;;s19s21;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;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;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;11.6909,2.5001,0;3.2385,5.6411,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.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;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;11.4401,2.0675,0;11.9416,2.9327,0;12.1235,2.2494,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL107621;CHEMBL1984865_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107621.sdf