CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107467 (7968)

Formula C₂₄H₂₅N₃O₃S

MW 435.54

InChIKey XJQWVFALGRAHPK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

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 3.9

logP 6.6637

PSA 88.7

MR 128.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.4946

PM7_Total_Energy_ev -4905.65119

PM7_Electronic_Energy_ev -43131.16655

PM7_Dipole_Debye 3.05358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 437.24

PM7_COSMO_Volue_cubic_ang 513.08

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 6.521

PM7_Global_Hardness_ev 3.2605

PM7_Global_Softness_ev 0.30670142616163165

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -0.815125

PM7_Electrophilicity_ev 3.4679926775034504

OPENEYE_Name ~{N}-[3-methoxy-4-[(3,4,6-trimethylacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3ccc(c(c3n2)C)C)Nc4ccc(cc4OC)NS(=O)(=O)C)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2C)C)C)NS(=O)(=O)C

InChI 1/C24H25N3O3S/c1-14-6-9-18-21(12-14)26-23-16(3)15(2)7-10-19(23)24(18)25-20-11-8-17(13-22(20)30-4)27-31(5,28)29/h6-13,27H,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H25N3O3S/c1-14-6-9-18-21(12-14)26-23-16(3)15(2)7-10-19(23)24(18)25-20-11-8-17(13-22(20)30-4)27-31(5,28)29/h6-13,27H,1-5H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,23,24,3,4,5,1,2,6,7,8,11,12,13,16,9,10,17,14,19,15,18,26,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;s3d7;s4;d12;s7d9;s10s13;s5d8;s6;s9d10;s8d17;s11;s12;s13;;;s14d15;s17s18;s16;;;s19s23;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;.8679,-1.5033,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;5.2158,-1.0053,0;4.3422,-1.5068,0;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;-.8653,-1.507,0;6.7304,-1.8819,0;4.3412,-2.5068,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;.8677,-2.0033,0;4.9793,5.138,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;6.9809,-1.4491,0;6.48,-2.3146,0;7.1632,-2.1323,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL107467

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107467.sdf

Formula	C₂₄H₂₅N₃O₃S
MW	435.54
InChIKey	XJQWVFALGRAHPK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
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	3.9
logP	6.6637
PSA	88.7
MR	128.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.4946
PM7_Total_Energy_ev	-4905.65119
PM7_Electronic_Energy_ev	-43131.16655
PM7_Dipole_Debye	3.05358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	437.24
PM7_COSMO_Volue_cubic_ang	513.08
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	6.521
PM7_Global_Hardness_ev	3.2605
PM7_Global_Softness_ev	0.30670142616163165
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-0.815125
PM7_Electrophilicity_ev	3.4679926775034504
OPENEYE_Name	~{N}-[3-methoxy-4-[(3,4,6-trimethylacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(c(c3n2)C)C)Nc4ccc(cc4OC)NS(=O)(=O)C)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2C)C)C)NS(=O)(=O)C
InChI	1/C24H25N3O3S/c1-14-6-9-18-21(12-14)26-23-16(3)15(2)7-10-19(23)24(18)25-20-11-8-17(13-22(20)30-4)27-31(5,28)29/h6-13,27H,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H25N3O3S/c1-14-6-9-18-21(12-14)26-23-16(3)15(2)7-10-19(23)24(18)25-20-11-8-17(13-22(20)30-4)27-31(5,28)29/h6-13,27H,1-5H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,23,24,3,4,5,1,2,6,7,8,11,12,13,16,9,10,17,14,19,15,18,26,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;s3d7;s4;d12;s7d9;s10s13;s5d8;s6;s9d10;s8d17;s11;s12;s13;;;s14d15;s17s18;s16;;;s19s23;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;.8679,-1.5033,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;5.2158,-1.0053,0;4.3422,-1.5068,0;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;-.8653,-1.507,0;6.7304,-1.8819,0;4.3412,-2.5068,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;.8677,-2.0033,0;4.9793,5.138,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;6.9809,-1.4491,0;6.48,-2.3146,0;7.1632,-2.1323,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL107467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107467.sdf