CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107089 (7529)

Formula C₂₃H₂₃N₃O₅S

MW 453.51

InChIKey FEPDDXKHMWVXOZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 5.7557

PSA 107.16

MR 126.538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.28505

PM7_Total_Energy_ev -5344.82

PM7_Electronic_Energy_ev -46487.84024

PM7_Dipole_Debye 2.42858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 433.92

PM7_COSMO_Volue_cubic_ang 512.98

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 3.763286267000156

OPENEYE_Name ~{N}-[4-[(4,5-dimethoxyacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)OC)nc3c(c2Nc4ccc(cc4OC)NS(=O)(=O)C)cccc3OC

Canonical_SMILES COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2OC)OC)NS(=O)(=O)C

InChI 1/C23H23N3O5S/c1-29-18-9-5-7-15-21(16-8-6-10-19(30-2)23(16)25-22(15)18)24-17-12-11-14(13-20(17)31-3)26-32(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O5S/c1-29-18-9-5-7-15-21(16-8-6-10-19(30-2)23(16)25-22(15)18)24-17-12-11-14(13-20(17)31-3)26-32(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,7,8,5,6,9,14,10,11,15,17,18,19,16,12,13,25,24,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)(22,23)(27,28)(29,30)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;;s3;s4;d10;s11;s5d9;s6;s10d11;d7s12;d8s13;s9d15;;;;;s12d13;s15s16;s14;;;s17s20;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;0,-1.0057,0;5.2158,-1.0053,0;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;.8679,-1.5033,0;4.3422,-1.5068,0;4.1041,4.1409,0;1.7334,-3.0036,0;5.2067,-3.0077,0;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;.8676,-2.5033,0;4.3412,-2.5068,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4326,-1.2564,0;5.6486,-1.2558,0;4.9793,5.138,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;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 CHEMBL107089

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107089.sdf

Formula	C₂₃H₂₃N₃O₅S
MW	453.51
InChIKey	FEPDDXKHMWVXOZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	5.7557
PSA	107.16
MR	126.538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.28505
PM7_Total_Energy_ev	-5344.82
PM7_Electronic_Energy_ev	-46487.84024
PM7_Dipole_Debye	2.42858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	433.92
PM7_COSMO_Volue_cubic_ang	512.98
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	3.763286267000156
OPENEYE_Name	~{N}-[4-[(4,5-dimethoxyacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3c(c2Nc4ccc(cc4OC)NS(=O)(=O)C)cccc3OC
Canonical_SMILES	COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2OC)OC)NS(=O)(=O)C
InChI	1/C23H23N3O5S/c1-29-18-9-5-7-15-21(16-8-6-10-19(30-2)23(16)25-22(15)18)24-17-12-11-14(13-20(17)31-3)26-32(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O5S/c1-29-18-9-5-7-15-21(16-8-6-10-19(30-2)23(16)25-22(15)18)24-17-12-11-14(13-20(17)31-3)26-32(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,7,8,5,6,9,14,10,11,15,17,18,19,16,12,13,25,24,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)(22,23)(27,28)(29,30)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;;s3;s4;d10;s11;s5d9;s6;s10d11;d7s12;d8s13;s9d15;;;;;s12d13;s15s16;s14;;;s17s20;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;0,-1.0057,0;5.2158,-1.0053,0;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;.8679,-1.5033,0;4.3422,-1.5068,0;4.1041,4.1409,0;1.7334,-3.0036,0;5.2067,-3.0077,0;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;.8676,-2.5033,0;4.3412,-2.5068,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4326,-1.2564,0;5.6486,-1.2558,0;4.9793,5.138,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;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	CHEMBL107089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107089.sdf