CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186448_s0 (2528300)

Formula C₂₁H₂₁FN₆O₃S

MW 456.5

InChIKey NILIZWLZZUWQHE-ARLKJREENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 4.4531

PSA 129.9

MR 124.351

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.85251

PM7_Total_Energy_ev -5507.5434

PM7_Electronic_Energy_ev -45784.67733

PM7_Dipole_Debye 3.50728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 426.21

PM7_COSMO_Volue_cubic_ang 501.32

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 2.9598473795101397

OPENEYE_Name 4-[[(7~{R})-7-(3-fluoro-2-methyl-phenyl)-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide

SMILES c1cc(c(c(c1)F)C)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C

Canonical_SMILES O=C1N(C)c2cnc(nc2N([C@@H]1c1cccc(c1C)F)C)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C21H21FN6O3S/c1-12-15(5-4-6-16(12)22)18-20(29)27(2)17-11-24-21(26-19(17)28(18)3)25-13-7-9-14(10-8-13)32(23,30)31/h4-11,18H,1-3H3,(H2,23,30,31)(H,24,25,26)/f/h25H,23H2

InChI_3D 1S/C21H21FN6O3S/c1-12-15(5-4-6-16(12)22)18-20(29)27(2)17-11-24-21(26-19(17)28(18)3)25-13-7-9-14(10-8-13)32(23,30)31/h4-11,18H,1-3H3,(H2,23,30,31)(H,24,25,26)/t18-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,5,3,4,6,7,8,10,12,14,9,13,11,18,15,17,16,31,26,22,27,23,24,25,28,29,30,32/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2;d9;d8;s3d4;d5s10;s6d7;s11;;;s9s17;s10;;;s8d16;d15s16;s11s17s20;s15s18s21;;s12s16;d17;;;s13;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;s27;/rC:-3.0481,-.4212,0;-2.0644,-.2414,0;5.2029,.0083,0;6.07,1.5111,0;-3.6969,.3466,0;6.0736,-.494,0;6.9407,1.0088,0;2.6038,-.4989,0;-1.7228,.6985,0;-2.3716,1.4663,0;1.7371,0,0;5.2056,1.0084,0;-3.3619,1.2943,0;6.9469,.0036,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;-2.0299,2.4062,0;.8676,-1.4978,0;.8679,2.5135,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;8.6792,-.9959,0;4.3394,1.5081,0;-.8653,-.5012,0;7.3133,-1.3623,0;8.3128,.37,0;-4.0072,2.0582,0;7.813,-.4961,0;-3.2169,-.8919,0;-1.7417,-.6233,0;4.7696,-.2411,0;6.0692,2.0111,0;-4.1887,.2567,0;6.0722,-.994,0;7.3729,1.2602,0;2.6037,-.9989,0;-.1728,1.4749,0;-2.4999,2.577,0;-1.56,2.2354,0;-1.8591,2.8761,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;

Duplicates CHEMBL5186448_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186448_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186448_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186448_s0.sdf

Formula	C₂₁H₂₁FN₆O₃S
MW	456.5
InChIKey	NILIZWLZZUWQHE-ARLKJREENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	4.4531
PSA	129.9
MR	124.351
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.85251
PM7_Total_Energy_ev	-5507.5434
PM7_Electronic_Energy_ev	-45784.67733
PM7_Dipole_Debye	3.50728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	426.21
PM7_COSMO_Volue_cubic_ang	501.32
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	2.9598473795101397
OPENEYE_Name	4-[[(7~{R})-7-(3-fluoro-2-methyl-phenyl)-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(c(c(c1)F)C)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C
Canonical_SMILES	O=C1N(C)c2cnc(nc2N([C@@H]1c1cccc(c1C)F)C)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C21H21FN6O3S/c1-12-15(5-4-6-16(12)22)18-20(29)27(2)17-11-24-21(26-19(17)28(18)3)25-13-7-9-14(10-8-13)32(23,30)31/h4-11,18H,1-3H3,(H2,23,30,31)(H,24,25,26)/f/h25H,23H2
InChI_3D	1S/C21H21FN6O3S/c1-12-15(5-4-6-16(12)22)18-20(29)27(2)17-11-24-21(26-19(17)28(18)3)25-13-7-9-14(10-8-13)32(23,30)31/h4-11,18H,1-3H3,(H2,23,30,31)(H,24,25,26)/t18-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,5,3,4,6,7,8,10,12,14,9,13,11,18,15,17,16,31,26,22,27,23,24,25,28,29,30,32/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2;d9;d8;s3d4;d5s10;s6d7;s11;;;s9s17;s10;;;s8d16;d15s16;s11s17s20;s15s18s21;;s12s16;d17;;;s13;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;s27;/rC:-3.0481,-.4212,0;-2.0644,-.2414,0;5.2029,.0083,0;6.07,1.5111,0;-3.6969,.3466,0;6.0736,-.494,0;6.9407,1.0088,0;2.6038,-.4989,0;-1.7228,.6985,0;-2.3716,1.4663,0;1.7371,0,0;5.2056,1.0084,0;-3.3619,1.2943,0;6.9469,.0036,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;-2.0299,2.4062,0;.8676,-1.4978,0;.8679,2.5135,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;8.6792,-.9959,0;4.3394,1.5081,0;-.8653,-.5012,0;7.3133,-1.3623,0;8.3128,.37,0;-4.0072,2.0582,0;7.813,-.4961,0;-3.2169,-.8919,0;-1.7417,-.6233,0;4.7696,-.2411,0;6.0692,2.0111,0;-4.1887,.2567,0;6.0722,-.994,0;7.3729,1.2602,0;2.6037,-.9989,0;-.1728,1.4749,0;-2.4999,2.577,0;-1.56,2.2354,0;-1.8591,2.8761,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;
Duplicates	CHEMBL5186448_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186448_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186448_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186448_s0.sdf