CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110235 (11050)

Formula C₂₀H₁₆FN₃O₂S

MW 381.43

InChIKey ZOLLVTRPCCNHAA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.869

PSA 79.47

MR 107.02

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.85574

PM7_Total_Energy_ev -4462.51982

PM7_Electronic_Energy_ev -33895.90167

PM7_Dipole_Debye 4.19026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 365.82

PM7_COSMO_Volue_cubic_ang 423.14

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 4.010578692493946

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-fluoro-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4F)NS(=O)(=O)C

Canonical_SMILES Fc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C

InChI 1/C20H16FN3O2S/c1-27(25,26)24-13-10-11-19(16(21)12-13)23-20-14-6-2-4-8-17(14)22-18-9-5-3-7-15(18)20/h2-12,24H,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H16FN3O2S/c1-27(25,26)24-13-10-11-19(16(21)12-13)23-20-14-6-2-4-8-17(14)22-18-9-5-3-7-15(18)20/h2-12,24H,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,16,12,13,19,14,15,17,18,26,21,22,23,24,25,27/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;s14d15;s17s18;s16;;;s19;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;/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;5.8449,3.1352,0;4.9801,2.6329,0;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;4.1041,4.1409,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL110235

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110235.sdf

Formula	C₂₀H₁₆FN₃O₂S
MW	381.43
InChIKey	ZOLLVTRPCCNHAA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.869
PSA	79.47
MR	107.02
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.85574
PM7_Total_Energy_ev	-4462.51982
PM7_Electronic_Energy_ev	-33895.90167
PM7_Dipole_Debye	4.19026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	365.82
PM7_COSMO_Volue_cubic_ang	423.14
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	4.010578692493946
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-fluoro-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4F)NS(=O)(=O)C
Canonical_SMILES	Fc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
InChI	1/C20H16FN3O2S/c1-27(25,26)24-13-10-11-19(16(21)12-13)23-20-14-6-2-4-8-17(14)22-18-9-5-3-7-15(18)20/h2-12,24H,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H16FN3O2S/c1-27(25,26)24-13-10-11-19(16(21)12-13)23-20-14-6-2-4-8-17(14)22-18-9-5-3-7-15(18)20/h2-12,24H,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,16,12,13,19,14,15,17,18,26,21,22,23,24,25,27/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;s14d15;s17s18;s16;;;s19;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;/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;5.8449,3.1352,0;4.9801,2.6329,0;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;4.1041,4.1409,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL110235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110235.sdf