CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187534_p0 (2529456)

Formula C₂₀H₂₄F₃N₅O₂

MW 423.44

InChIKey GRYHGVBMTMXDQH-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.2747

PSA 104.37

MR 109.571

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.5355

PM7_Total_Energy_ev -5699.63241

PM7_Electronic_Energy_ev -43856.59927

PM7_Dipole_Debye 7.94678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 421.79

PM7_COSMO_Volue_cubic_ang 481.54

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.6005321306294444

OPENEYE_Name 3-amino-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN3CCCC3

Canonical_SMILES O=C(c1nc(cnc1N)c1ccc(cc1)CN1CCCC1)NC[C@](C(F)(F)F)(O)C

InChI 1/C20H24F3N5O2/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-6-4-13(5-7-14)11-28-8-2-3-9-28/h4-7,10,30H,2-3,8-9,11-12H2,1H3,(H2,24,25)(H,26,29)/f/h26H,24H2

InChI_3D 1S/C20H24F3N5O2/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-6-4-13(5-7-14)11-28-8-2-3-9-28/h4-7,10,30H,2-3,8-9,11-12H2,1H3,(H2,24,25)(H,26,29)/t19-/m1/s1

AuxInfo 1/1/N:16,12,13,3,4,1,2,14,15,5,17,18,7,6,8,9,10,11,19,20,28,29,30,24,21,25,22,23,26,27/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;s12;s12;s13;;s7;;s16s18;s19;s5d10;s8d9;s14s15s17;s10;s11s18;d11;s19;s20;s20;s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s24;s24;s25;s27;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;-5.922,-2.8486,0;-5.4214,-3.716,0;-5.2509,-2.1073,0;-4.4412,-3.5102,0;4.8306,-1.6383,0;-3.4703,-2.01,0;3.4641,-2.0024,0;4.3294,-2.5036,0;5.1947,-3.0048,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;3.8282,-3.3689,0;4.6936,-3.8701,0;5.6959,-2.1395,0;6.0601,-3.506,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;-6.3269,-3.142,0;-6.2559,-2.4764,0;-5.2677,-4.1918,0;-5.8784,-3.9189,0;-5.6552,-1.8131,0;-5.0015,-1.674,0;-3.9412,-3.5108,0;-4.3899,-4.0076,0;4.3979,-1.3877,0;5.2633,-1.8889,0;5.0812,-1.2056,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2135,-2.4351,0;3.7147,-1.5697,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;3.3282,-3.3682,0;

Duplicates CHEMBL5187534_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p0.sdf

Formula	C₂₀H₂₄F₃N₅O₂
MW	423.44
InChIKey	GRYHGVBMTMXDQH-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.2747
PSA	104.37
MR	109.571
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.5355
PM7_Total_Energy_ev	-5699.63241
PM7_Electronic_Energy_ev	-43856.59927
PM7_Dipole_Debye	7.94678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	421.79
PM7_COSMO_Volue_cubic_ang	481.54
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.6005321306294444
OPENEYE_Name	3-amino-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN3CCCC3
Canonical_SMILES	O=C(c1nc(cnc1N)c1ccc(cc1)CN1CCCC1)NC[C@](C(F)(F)F)(O)C
InChI	1/C20H24F3N5O2/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-6-4-13(5-7-14)11-28-8-2-3-9-28/h4-7,10,30H,2-3,8-9,11-12H2,1H3,(H2,24,25)(H,26,29)/f/h26H,24H2
InChI_3D	1S/C20H24F3N5O2/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-6-4-13(5-7-14)11-28-8-2-3-9-28/h4-7,10,30H,2-3,8-9,11-12H2,1H3,(H2,24,25)(H,26,29)/t19-/m1/s1
AuxInfo	1/1/N:16,12,13,3,4,1,2,14,15,5,17,18,7,6,8,9,10,11,19,20,28,29,30,24,21,25,22,23,26,27/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;s12;s12;s13;;s7;;s16s18;s19;s5d10;s8d9;s14s15s17;s10;s11s18;d11;s19;s20;s20;s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s24;s24;s25;s27;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;-5.922,-2.8486,0;-5.4214,-3.716,0;-5.2509,-2.1073,0;-4.4412,-3.5102,0;4.8306,-1.6383,0;-3.4703,-2.01,0;3.4641,-2.0024,0;4.3294,-2.5036,0;5.1947,-3.0048,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;3.8282,-3.3689,0;4.6936,-3.8701,0;5.6959,-2.1395,0;6.0601,-3.506,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;-6.3269,-3.142,0;-6.2559,-2.4764,0;-5.2677,-4.1918,0;-5.8784,-3.9189,0;-5.6552,-1.8131,0;-5.0015,-1.674,0;-3.9412,-3.5108,0;-4.3899,-4.0076,0;4.3979,-1.3877,0;5.2633,-1.8889,0;5.0812,-1.2056,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2135,-2.4351,0;3.7147,-1.5697,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;3.3282,-3.3682,0;
Duplicates	CHEMBL5187534_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p0.sdf