CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186165_p0 (2527989)

Formula C₂₀H₂₃FN₆O

MW 382.44

InChIKey BFUPOVKMYASDGY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.2435

PSA 65.77

MR 111.504

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.44602

PM7_Total_Energy_ev -4643.80001

PM7_Electronic_Energy_ev -37757.45814

PM7_Dipole_Debye 5.17455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 389.3

PM7_COSMO_Volue_cubic_ang 450.6

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.645522154200509

OPENEYE_Name (2~{R})-4-(3-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-imidazo[1,2-a]pyridin-5-ylethyl]-2-methyl-piperazine-1-carboxamide

SMILES c1cncc(c1N2CCN(C(C2)C)C(=O)NC(c3cccc4n3ccn4)C)F

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)N[C@@H](c1cccc2n1ccn2)C)c1ccncc1F

InChI 1/C20H23FN6O/c1-14-13-25(18-6-7-22-12-16(18)21)10-11-26(14)20(28)24-15(2)17-4-3-5-19-23-8-9-27(17)19/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C20H23FN6O/c1-14-13-25(18-6-7-22-12-16(18)21)10-11-26(14)20(28)24-15(2)17-4-3-5-19-23-8-9-27(17)19/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)/t14-,15-/m1/s1

AuxInfo 1/1/N:18,19,10,11,9,1,2,3,5,14,15,4,16,17,20,7,12,6,8,13,28,21,22,26,24,25,23,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;;s8;d9;s10;d11;;;s14;;s16;s17;;s12s19;s2d4;s3d8;s5s8s12;s6s14s16;s13s15s17;s13s20;d13;s7;s1;s2;s3;s4;s5;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s26;/rC:7.6257,4.2472,0;8.6309,4.2472,0;3.2858,.5022,0;8.6309,2.5122,0;2.6938,1.3168,0;7.1282,3.3797,0;7.6257,2.5122,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.368,3.3797,0;5.6306,2.5123,0;4.6255,2.5123,0;5.6306,4.2471,0;4.6255,4.2471,0;2.9834,4.852,0;.868,3.5137,0;.868,2.5137,0;9.1386,3.3797,0;2.6938,-.3126,0;1.736,1.0058,0;6.1282,3.3797,0;4.118,3.3797,0;1.868,2.5137,0;1.868,4.2458,0;7.1244,1.6469,0;7.3751,4.6799,0;8.8796,4.681,0;3.7858,.5022,0;8.8796,2.0785,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;6.1008,2.3422,0;5.5442,2.0198,0;4.7133,2.0201,0;4.1563,2.3395,0;5.5442,4.7396,0;6.1008,4.4173,0;4.7133,4.7394,0;2.8105,4.3828,0;2.5142,5.0248,0;3.1562,5.3212,0;.368,3.5137,0;.868,4.0137,0;1.368,3.5137,0;.368,2.5137,0;2.118,2.0807,0;

Duplicates CHEMBL5186165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186165_p0.sdf

Formula	C₂₀H₂₃FN₆O
MW	382.44
InChIKey	BFUPOVKMYASDGY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.2435
PSA	65.77
MR	111.504
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.44602
PM7_Total_Energy_ev	-4643.80001
PM7_Electronic_Energy_ev	-37757.45814
PM7_Dipole_Debye	5.17455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	389.3
PM7_COSMO_Volue_cubic_ang	450.6
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.645522154200509
OPENEYE_Name	(2~{R})-4-(3-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-imidazo[1,2-a]pyridin-5-ylethyl]-2-methyl-piperazine-1-carboxamide
SMILES	c1cncc(c1N2CCN(C(C2)C)C(=O)NC(c3cccc4n3ccn4)C)F
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)N[C@@H](c1cccc2n1ccn2)C)c1ccncc1F
InChI	1/C20H23FN6O/c1-14-13-25(18-6-7-22-12-16(18)21)10-11-26(14)20(28)24-15(2)17-4-3-5-19-23-8-9-27(17)19/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C20H23FN6O/c1-14-13-25(18-6-7-22-12-16(18)21)10-11-26(14)20(28)24-15(2)17-4-3-5-19-23-8-9-27(17)19/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)/t14-,15-/m1/s1
AuxInfo	1/1/N:18,19,10,11,9,1,2,3,5,14,15,4,16,17,20,7,12,6,8,13,28,21,22,26,24,25,23,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;;s8;d9;s10;d11;;;s14;;s16;s17;;s12s19;s2d4;s3d8;s5s8s12;s6s14s16;s13s15s17;s13s20;d13;s7;s1;s2;s3;s4;s5;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s26;/rC:7.6257,4.2472,0;8.6309,4.2472,0;3.2858,.5022,0;8.6309,2.5122,0;2.6938,1.3168,0;7.1282,3.3797,0;7.6257,2.5122,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.368,3.3797,0;5.6306,2.5123,0;4.6255,2.5123,0;5.6306,4.2471,0;4.6255,4.2471,0;2.9834,4.852,0;.868,3.5137,0;.868,2.5137,0;9.1386,3.3797,0;2.6938,-.3126,0;1.736,1.0058,0;6.1282,3.3797,0;4.118,3.3797,0;1.868,2.5137,0;1.868,4.2458,0;7.1244,1.6469,0;7.3751,4.6799,0;8.8796,4.681,0;3.7858,.5022,0;8.8796,2.0785,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;6.1008,2.3422,0;5.5442,2.0198,0;4.7133,2.0201,0;4.1563,2.3395,0;5.5442,4.7396,0;6.1008,4.4173,0;4.7133,4.7394,0;2.8105,4.3828,0;2.5142,5.0248,0;3.1562,5.3212,0;.368,3.5137,0;.868,4.0137,0;1.368,3.5137,0;.368,2.5137,0;2.118,2.0807,0;
Duplicates	CHEMBL5186165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186165_p0.sdf