CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186966_t1 (2528849)

Formula C₂₂H₁₉FN₈O₂S

MW 478.5

InChIKey KEDZJXXRIQLZDH-LCNYUBJKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 6.3563

PSA 155.99

MR 124.734

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.03107

PM7_Total_Energy_ev -5677.91879

PM7_Electronic_Energy_ev -45646.17671

PM7_Dipole_Debye 4.16472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 474.87

PM7_COSMO_Volue_cubic_ang 522.75

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.7075511881188117

OPENEYE_Name 4-[[4-anilino-6-[(~{E})-(4-fluorophenyl)methylazo]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

SMILES c1ccc(cc1)Nc2nc(nc(n2)N=NCc3ccc(cc3)F)Nc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES Fc1ccc(cc1)C/N=N/c1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(n1)Nc1ccccc1

InChI 1/C22H19FN8O2S/c23-16-8-6-15(7-9-16)14-25-31-22-29-20(26-17-4-2-1-3-5-17)28-21(30-22)27-18-10-12-19(13-11-18)34(24,32)33/h1-13H,14H2,(H2,24,32,33)(H2,26,27,28,29,30)/f/h26-27H,24H2

InChI_3D 1S/C22H19FN8O2S/c23-16-8-6-15(7-9-16)14-25-31-22-29-20(26-17-4-2-1-3-5-17)28-21(30-22)27-18-10-12-19(13-11-18)34(24,32)33/h1-13H,14H2,(H2,24,32,33)(H2,26,27,28,29,30)/b31-25+

AuxInfo 1/1/N:1,2,3,6,7,4,5,10,11,8,9,12,13,22,14,17,15,16,18,19,20,21,33,27,26,28,29,23,24,25,30,31,32,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;;;s14;d19s20;s19d21;d20s21;s22;;s15s19;s16s20;s21w26;;;s17;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s27;s27;s28;s29;/rC:-.8764,3.5078,0;-.0074,3.0129,0;-1.7424,3.0078,0;4.3405,3.4924,0;5.2036,1.9872,0;-.0044,2.0077,0;-1.7394,2.0026,0;.0044,-4.0027,0;-.8631,-2.5002,0;5.2125,3.9924,0;6.0756,2.4873,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;4.3404,2.4923,0;-.8704,1.4974,0;.0015,-3.0027,0;6.0845,3.4924,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;3.4729,1.9949,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6054,1.4974,0;-3.4716,-5.0079,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.1056,-5.3739,0;-3.1056,-3.6419,0;6.952,3.9898,0;-2.6056,-4.5079,0;-.8779,4.0078,0;.4245,3.2648,0;-2.1758,3.2571,0;3.9079,3.743,0;5.2014,1.4873,0;.43,1.7603,0;-2.1725,1.7526,0;.4378,-4.2521,0;-.8624,-2.0002,0;5.2125,4.4924,0;6.5071,2.2347,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;3.7217,1.5611,0;3.2242,2.4286,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;

Duplicates CHEMBL5186966_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186966_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186966_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186966_t1.sdf

Formula	C₂₂H₁₉FN₈O₂S
MW	478.5
InChIKey	KEDZJXXRIQLZDH-LCNYUBJKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	6.3563
PSA	155.99
MR	124.734
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.03107
PM7_Total_Energy_ev	-5677.91879
PM7_Electronic_Energy_ev	-45646.17671
PM7_Dipole_Debye	4.16472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	474.87
PM7_COSMO_Volue_cubic_ang	522.75
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.7075511881188117
OPENEYE_Name	4-[[4-anilino-6-[(~{E})-(4-fluorophenyl)methylazo]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)Nc2nc(nc(n2)N=NCc3ccc(cc3)F)Nc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Fc1ccc(cc1)C/N=N/c1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(n1)Nc1ccccc1
InChI	1/C22H19FN8O2S/c23-16-8-6-15(7-9-16)14-25-31-22-29-20(26-17-4-2-1-3-5-17)28-21(30-22)27-18-10-12-19(13-11-18)34(24,32)33/h1-13H,14H2,(H2,24,32,33)(H2,26,27,28,29,30)/f/h26-27H,24H2
InChI_3D	1S/C22H19FN8O2S/c23-16-8-6-15(7-9-16)14-25-31-22-29-20(26-17-4-2-1-3-5-17)28-21(30-22)27-18-10-12-19(13-11-18)34(24,32)33/h1-13H,14H2,(H2,24,32,33)(H2,26,27,28,29,30)/b31-25+
AuxInfo	1/1/N:1,2,3,6,7,4,5,10,11,8,9,12,13,22,14,17,15,16,18,19,20,21,33,27,26,28,29,23,24,25,30,31,32,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;;;s14;d19s20;s19d21;d20s21;s22;;s15s19;s16s20;s21w26;;;s17;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s27;s27;s28;s29;/rC:-.8764,3.5078,0;-.0074,3.0129,0;-1.7424,3.0078,0;4.3405,3.4924,0;5.2036,1.9872,0;-.0044,2.0077,0;-1.7394,2.0026,0;.0044,-4.0027,0;-.8631,-2.5002,0;5.2125,3.9924,0;6.0756,2.4873,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;4.3404,2.4923,0;-.8704,1.4974,0;.0015,-3.0027,0;6.0845,3.4924,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;3.4729,1.9949,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6054,1.4974,0;-3.4716,-5.0079,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.1056,-5.3739,0;-3.1056,-3.6419,0;6.952,3.9898,0;-2.6056,-4.5079,0;-.8779,4.0078,0;.4245,3.2648,0;-2.1758,3.2571,0;3.9079,3.743,0;5.2014,1.4873,0;.43,1.7603,0;-2.1725,1.7526,0;.4378,-4.2521,0;-.8624,-2.0002,0;5.2125,4.4924,0;6.5071,2.2347,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;3.7217,1.5611,0;3.2242,2.4286,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;
Duplicates	CHEMBL5186966_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186966_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186966_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186966_t1.sdf