CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105885 (6138)

Formula C₂₁H₁₈FN₃O₃S

MW 411.45

InChIKey GCIGNQKLKKRBPH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

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 3.15

logP 5.8776

PSA 88.7

MR 113.512

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.65795

PM7_Total_Energy_ev -4907.35196

PM7_Electronic_Energy_ev -38904.61504

PM7_Dipole_Debye 1.08639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -1.85

PM7_COSMO_Area_square_ang 391.52

PM7_COSMO_Volue_cubic_ang 453.83

PM7_Electron_Affinity_ev 1.85

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 6.391

PM7_Global_Hardness_ev 3.1955

PM7_Global_Softness_ev 0.31294007197621654

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.798875

PM7_Electrophilicity_ev 3.9832686981693004

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)F)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2F)NS(=O)(=O)C

InChI 1/C21H18FN3O3S/c1-28-19-12-13(25-29(2,26)27)10-11-18(19)24-20-14-6-3-4-9-17(14)23-21-15(20)7-5-8-16(21)22/h3-12,25H,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H18FN3O3S/c1-28-19-12-13(25-29(2,26)27)10-11-18(19)24-20-14-6-3-4-9-17(14)23-21-15(20)7-5-8-16(21)22/h3-12,25H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,4,5,9,6,7,8,10,15,11,12,19,13,16,18,17,14,28,22,23,24,25,26,27,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;s10d16;d9s14;;;s13d14;s16s17;s15;;;s18s20;s19;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;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;4.3422,-1.5068,0;1.9365,5.6376,0;-2.2008,6.982,0;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;4.3412,-2.5068,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.1984,5.1253,0;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;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL105885

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105885.sdf

Formula	C₂₁H₁₈FN₃O₃S
MW	411.45
InChIKey	GCIGNQKLKKRBPH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
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	3.15
logP	5.8776
PSA	88.7
MR	113.512
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.65795
PM7_Total_Energy_ev	-4907.35196
PM7_Electronic_Energy_ev	-38904.61504
PM7_Dipole_Debye	1.08639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-1.85
PM7_COSMO_Area_square_ang	391.52
PM7_COSMO_Volue_cubic_ang	453.83
PM7_Electron_Affinity_ev	1.85
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	6.391
PM7_Global_Hardness_ev	3.1955
PM7_Global_Softness_ev	0.31294007197621654
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.798875
PM7_Electrophilicity_ev	3.9832686981693004
OPENEYE_Name	~{N}-[4-[(4-fluoroacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)F)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2F)NS(=O)(=O)C
InChI	1/C21H18FN3O3S/c1-28-19-12-13(25-29(2,26)27)10-11-18(19)24-20-14-6-3-4-9-17(14)23-21-15(20)7-5-8-16(21)22/h3-12,25H,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H18FN3O3S/c1-28-19-12-13(25-29(2,26)27)10-11-18(19)24-20-14-6-3-4-9-17(14)23-21-15(20)7-5-8-16(21)22/h3-12,25H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,4,5,9,6,7,8,10,15,11,12,19,13,16,18,17,14,28,22,23,24,25,26,27,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;s10d16;d9s14;;;s13d14;s16s17;s15;;;s18s20;s19;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;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;4.3422,-1.5068,0;1.9365,5.6376,0;-2.2008,6.982,0;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;4.3412,-2.5068,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.1984,5.1253,0;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;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL105885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105885.sdf