CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187534_p7 (2529457)

Formula C₂₀H₂₅F₃N₅O₂

MW 424.45

InChIKey GRYHGVBMTMXDQH-WOADQJDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.4889

PSA 105.57

MR 110.534

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.35456

PM7_Total_Energy_ev -5706.94246

PM7_Electronic_Energy_ev -44342.31405

PM7_Dipole_Debye 29.71983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 422.56

PM7_COSMO_Volue_cubic_ang 485.91

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.758

PM7_Electronigativity_ev 7.758

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 8.315358386294557

OPENEYE_Name 3-amino-6-[4-(pyrrolidin-1-ium-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)C[NH+]3CCCC3

Canonical_SMILES O=C(c1nc(cnc1N)c1ccc(cc1)C[NH+]1CCCC1)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)/p+1/fC20H25F3N5O2/h26,28H,24H2/q+1

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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-6.3888,-2.0754,0;-6.5978,-3.0549,0;-5.394,-1.9743,0;-5.732,-3.5584,0;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;-4.9847,-2.8871,0;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;-6.886,-2.0223,0;-6.3875,-1.5754,0;-6.8023,-3.5111,0;-7.0731,-2.8996,0;-5.4973,-1.4851,0;-4.9186,-1.8195,0;-5.3611,-3.8937,0;-6.0269,-3.9622,0;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;-4.6907,-3.2916,0;

Duplicates CHEMBL5187534_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p7.sdf

Formula	C₂₀H₂₅F₃N₅O₂
MW	424.45
InChIKey	GRYHGVBMTMXDQH-WOADQJDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.4889
PSA	105.57
MR	110.534
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.35456
PM7_Total_Energy_ev	-5706.94246
PM7_Electronic_Energy_ev	-44342.31405
PM7_Dipole_Debye	29.71983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	422.56
PM7_COSMO_Volue_cubic_ang	485.91
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.758
PM7_Electronigativity_ev	7.758
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	8.315358386294557
OPENEYE_Name	3-amino-6-[4-(pyrrolidin-1-ium-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)C[NH+]3CCCC3
Canonical_SMILES	O=C(c1nc(cnc1N)c1ccc(cc1)C[NH+]1CCCC1)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)/p+1/fC20H25F3N5O2/h26,28H,24H2/q+1
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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-6.3888,-2.0754,0;-6.5978,-3.0549,0;-5.394,-1.9743,0;-5.732,-3.5584,0;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;-4.9847,-2.8871,0;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;-6.886,-2.0223,0;-6.3875,-1.5754,0;-6.8023,-3.5111,0;-7.0731,-2.8996,0;-5.4973,-1.4851,0;-4.9186,-1.8195,0;-5.3611,-3.8937,0;-6.0269,-3.9622,0;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;-4.6907,-3.2916,0;
Duplicates	CHEMBL5187534_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187534_p7.sdf