CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107578 (8088)

Formula C₂₁H₁₉N₃O₃S

MW 393.46

InChIKey OESODKFSJDSXPY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

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 3.01

logP 5.7385

PSA 88.7

MR 113.554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.89186

PM7_Total_Energy_ev -4455.17223

PM7_Electronic_Energy_ev -36928.8463

PM7_Dipole_Debye 8.78415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 376.01

PM7_COSMO_Volue_cubic_ang 453.04

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 6.691

PM7_Global_Hardness_ev 3.3455

PM7_Global_Softness_ev 0.2989089822149156

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.836375

PM7_Electrophilicity_ev 3.7326268494993275

OPENEYE_Name ~{N}-[5-(acridin-9-ylamino)-2-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)NS(=O)(=O)C)OC

Canonical_SMILES COc1ccc(cc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H19N3O3S/c1-27-20-12-11-14(13-19(20)24-28(2,25)26)22-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H19N3O3S/c1-27-20-12-11-14(13-19(20)24-28(2,25)26)22-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,23,22,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s11;s12d13;s10d17;;;s14d15;s16s18;s17;;;s19s20;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/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;-.6545,2.3731,0;1.0809,3.3777,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;.209,3.8779,0;2.6012,.5067,0;-.6631,3.3782,0;-2.3951,3.3736,0;1.9418,6.6275,0;2.6038,-1.5046,0;2.5985,1.5067,0;.2095,5.6279,0;.5759,6.9939,0;1.5754,5.2615,0;-1.5304,3.8759,0;1.0757,6.1277,0;-.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;-1.0861,2.1207,0;1.5136,3.6282,0;-2.6463,3.8059,0;-2.144,2.9412,0;-2.8275,3.1224,0;2.1917,6.1944,0;1.692,7.0605,0;2.3749,6.8773,0;3.0309,1.7579,0;-.2234,5.8781,0;

Duplicates CHEMBL107578;CHEMBL1202990_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107578.sdf

Formula	C₂₁H₁₉N₃O₃S
MW	393.46
InChIKey	OESODKFSJDSXPY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
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	3.01
logP	5.7385
PSA	88.7
MR	113.554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.89186
PM7_Total_Energy_ev	-4455.17223
PM7_Electronic_Energy_ev	-36928.8463
PM7_Dipole_Debye	8.78415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	376.01
PM7_COSMO_Volue_cubic_ang	453.04
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	6.691
PM7_Global_Hardness_ev	3.3455
PM7_Global_Softness_ev	0.2989089822149156
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.836375
PM7_Electrophilicity_ev	3.7326268494993275
OPENEYE_Name	~{N}-[5-(acridin-9-ylamino)-2-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)NS(=O)(=O)C)OC
Canonical_SMILES	COc1ccc(cc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H19N3O3S/c1-27-20-12-11-14(13-19(20)24-28(2,25)26)22-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N3O3S/c1-27-20-12-11-14(13-19(20)24-28(2,25)26)22-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,23,22,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s11;s12d13;s10d17;;;s14d15;s16s18;s17;;;s19s20;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/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;-.6545,2.3731,0;1.0809,3.3777,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;.209,3.8779,0;2.6012,.5067,0;-.6631,3.3782,0;-2.3951,3.3736,0;1.9418,6.6275,0;2.6038,-1.5046,0;2.5985,1.5067,0;.2095,5.6279,0;.5759,6.9939,0;1.5754,5.2615,0;-1.5304,3.8759,0;1.0757,6.1277,0;-.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;-1.0861,2.1207,0;1.5136,3.6282,0;-2.6463,3.8059,0;-2.144,2.9412,0;-2.8275,3.1224,0;2.1917,6.1944,0;1.692,7.0605,0;2.3749,6.8773,0;3.0309,1.7579,0;-.2234,5.8781,0;
Duplicates	CHEMBL107578;CHEMBL1202990_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107578.sdf