CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188724_s0 (2530722)

Formula C₂₁H₁₉F₃N₆O₃S

MW 492.48

InChIKey JKEDJLAQNIVVBW-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

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 1.83

logP 5.0244

PSA 129.9

MR 124.429

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.82117

PM7_Total_Energy_ev -6412.37587

PM7_Electronic_Energy_ev -52022.65383

PM7_Dipole_Debye 5.64258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 443.32

PM7_COSMO_Volue_cubic_ang 521.58

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.0289196734263895

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

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

Canonical_SMILES O=C1[C@@H](c2cccc(c2)C(F)(F)F)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C21H19F3N6O3S/c1-29-16-11-26-20(27-14-6-8-15(9-7-14)34(25,32)33)28-18(16)30(2)17(19(29)31)12-4-3-5-13(10-12)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28)/f/h27H,25H2

InChI_3D 1S/C21H19F3N6O3S/c1-29-16-11-26-20(27-14-6-8-15(9-7-14)34(25,32)33)28-18(16)30(2)17(19(29)31)12-4-3-5-13(10-12)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28)/t17-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,13,14,12,18,15,17,16,21,31,32,33,26,22,27,23,24,25,28,29,30,34/E:(6,7)(8,9)(22,23,24)(32,33)/F:m/E:m/CRV:34.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;d3s8;d9;s4d5;s6d7;s12;;;s10s17;;;s11;s9d16;d15s16;s12s17s19;s15s18s20;;s13s16;d17;;;s21;s21;s21;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s26;s26;s27;/rC:-3.0481,-.4212,0;-2.0644,-.2414,0;-3.6969,.3466,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;-2.3716,1.4663,0;2.6038,-.4989,0;-1.7228,.6985,0;-3.3619,1.2943,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;.8676,-1.4978,0;.8679,2.5135,0;-4.0072,2.0582,0;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;-4.7711,1.4128,0;-3.2434,2.7035,0;-4.6526,2.822,0;7.813,-.4961,0;-3.2169,-.8919,0;-1.7417,-.6233,0;-4.1887,.2567,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;-2.2007,1.9363,0;2.6037,-.9989,0;-.1728,1.4749,0;.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 CHEMBL5188724_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188724_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188724_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188724_s0.sdf

Formula	C₂₁H₁₉F₃N₆O₃S
MW	492.48
InChIKey	JKEDJLAQNIVVBW-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
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	1.83
logP	5.0244
PSA	129.9
MR	124.429
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.82117
PM7_Total_Energy_ev	-6412.37587
PM7_Electronic_Energy_ev	-52022.65383
PM7_Dipole_Debye	5.64258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	443.32
PM7_COSMO_Volue_cubic_ang	521.58
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.0289196734263895
OPENEYE_Name	4-[[(7~{R})-5,8-dimethyl-6-oxo-7-[3-(trifluoromethyl)phenyl]-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)C(F)(F)F)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C
Canonical_SMILES	O=C1[C@@H](c2cccc(c2)C(F)(F)F)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C21H19F3N6O3S/c1-29-16-11-26-20(27-14-6-8-15(9-7-14)34(25,32)33)28-18(16)30(2)17(19(29)31)12-4-3-5-13(10-12)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28)/f/h27H,25H2
InChI_3D	1S/C21H19F3N6O3S/c1-29-16-11-26-20(27-14-6-8-15(9-7-14)34(25,32)33)28-18(16)30(2)17(19(29)31)12-4-3-5-13(10-12)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28)/t17-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,13,14,12,18,15,17,16,21,31,32,33,26,22,27,23,24,25,28,29,30,34/E:(6,7)(8,9)(22,23,24)(32,33)/F:m/E:m/CRV:34.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;d3s8;d9;s4d5;s6d7;s12;;;s10s17;;;s11;s9d16;d15s16;s12s17s19;s15s18s20;;s13s16;d17;;;s21;s21;s21;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s26;s26;s27;/rC:-3.0481,-.4212,0;-2.0644,-.2414,0;-3.6969,.3466,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;-2.3716,1.4663,0;2.6038,-.4989,0;-1.7228,.6985,0;-3.3619,1.2943,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;.8676,-1.4978,0;.8679,2.5135,0;-4.0072,2.0582,0;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;-4.7711,1.4128,0;-3.2434,2.7035,0;-4.6526,2.822,0;7.813,-.4961,0;-3.2169,-.8919,0;-1.7417,-.6233,0;-4.1887,.2567,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;-2.2007,1.9363,0;2.6037,-.9989,0;-.1728,1.4749,0;.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	CHEMBL5188724_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188724_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188724_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188724_s0.sdf