CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106021 (6306)

Formula C₂₃H₂₃N₃O₃S

MW 421.51

InChIKey HDOGJWXQCBATDN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

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 3.67

logP 6.3009

PSA 88.7

MR 123.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.36319

PM7_Total_Energy_ev -4755.3647

PM7_Electronic_Energy_ev -41375.81979

PM7_Dipole_Debye 1.8652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -1.609

PM7_COSMO_Area_square_ang 411.25

PM7_COSMO_Volue_cubic_ang 500.66

PM7_Electron_Affinity_ev 1.609

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 3.6208125873582855

OPENEYE_Name ~{N}-[4-[(2-ethylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)CC)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES CCc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1

InChI 1/C23H23N3O3S/c1-4-15-9-11-20-18(13-15)23(17-7-5-6-8-19(17)24-20)25-21-12-10-16(14-22(21)29-2)26-30(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H23N3O3S/c1-4-15-9-11-20-18(13-15)23(17-7-5-6-8-19(17)24-20)25-21-12-10-16(14-22(21)29-2)26-30(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,3,5,4,7,6,8,9,10,13,16,11,12,14,15,17,19,18,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s9;s4d9;d5s11;s6s12;s7d10;s8;s11d12;s10d17;;;;s13s20;s14d15;s17s18;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9481,1.0016,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0818,.5022,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;.1984,5.1253,0;7.1978,.5684,0;6.6984,1.4348,0;7.3813,1.2513,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;6.3315,.069,0;5.8321,.9354,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL106021

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106021.sdf

Formula	C₂₃H₂₃N₃O₃S
MW	421.51
InChIKey	HDOGJWXQCBATDN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
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	3.67
logP	6.3009
PSA	88.7
MR	123.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.36319
PM7_Total_Energy_ev	-4755.3647
PM7_Electronic_Energy_ev	-41375.81979
PM7_Dipole_Debye	1.8652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-1.609
PM7_COSMO_Area_square_ang	411.25
PM7_COSMO_Volue_cubic_ang	500.66
PM7_Electron_Affinity_ev	1.609
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	3.6208125873582855
OPENEYE_Name	~{N}-[4-[(2-ethylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)CC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	CCc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1
InChI	1/C23H23N3O3S/c1-4-15-9-11-20-18(13-15)23(17-7-5-6-8-19(17)24-20)25-21-12-10-16(14-22(21)29-2)26-30(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H23N3O3S/c1-4-15-9-11-20-18(13-15)23(17-7-5-6-8-19(17)24-20)25-21-12-10-16(14-22(21)29-2)26-30(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,3,5,4,7,6,8,9,10,13,16,11,12,14,15,17,19,18,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s9;s4d9;d5s11;s6s12;s7d10;s8;s11d12;s10d17;;;;s13s20;s14d15;s17s18;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9481,1.0016,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0818,.5022,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;.1984,5.1253,0;7.1978,.5684,0;6.6984,1.4348,0;7.3813,1.2513,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;6.3315,.069,0;5.8321,.9354,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL106021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106021.sdf