CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197568_p0 (2540444)

Formula C₂₀H₂₅FN₆O₂

MW 400.46

InChIKey BDIGEVODPAZVFS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.54298

PSA 85.9

MR 111.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.49264

PM7_Total_Energy_ev -4964.62836

PM7_Electronic_Energy_ev -41954.13794

PM7_Dipole_Debye 4.18033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 474.35

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.3064779284092425

OPENEYE_Name (2~{R},6~{R})-4-(7-cyano-3-fluoro-pyrazolo[1,5-a]pyridin-4-yl)-6-methyl-~{N}-(1-methyl-4-piperidyl)morpholine-2-carboxamide

SMILES C(#N)c1ccc(c2n1ncc2F)N3CC(OC(C3)C)C(=O)NC4CCN(CC4)C

Canonical_SMILES C[C@H]1O[C@H](CN(C1)c1ccc(n2c1c(F)cn2)C#N)C(=O)NC1CCN(CC1)C

InChI 1/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/t13-,18-/m1/s1

AuxInfo 1/1/N:19,20,5,6,10,11,12,13,1,2,15,14,18,17,7,3,8,16,4,9,29,21,22,26,25,24,23,27,28/E:(5,6)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;;s5;s1d5;s4d6;;;;s10;s11;;;s9s14;s10s11;s15;s18;;t1;d2;s4s7s22;s8s14s15;s12s13s20;s9s17;d9;s16s18;s3;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s26;/rC:.8674,-1.4979,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;-1.7223,3.7091,0;-4.0894,5.1667,0;-4.9525,3.6616,0;-4.9614,5.6667,0;-5.8245,4.1616,0;.0005,3.0112,0;1.7355,3.0112,0;.0005,4.0164,0;-4.0894,4.1666,0;1.7355,4.0164,0;2.0812,4.9547,0;-6.7009,5.6642,0;.8669,-2.4979,0;2.6938,-.3126,0;1.736,-.0013,0;.868,2.5137,0;-5.8334,5.1667,0;-2.3666,4.4739,0;-2.0625,2.7688,0;.868,4.5241,0;3.0029,2.2678,0;3.7858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;-3.597,5.0803,0;-3.9194,5.6368,0;-5.2724,3.2773,0;-4.6293,3.2801,0;-4.6404,6.05,0;-5.2825,6.0501,0;-6.3175,4.2451,0;-5.9932,3.6909,0;-.1696,2.541,0;-.492,3.0975,0;2.228,3.0975,0;1.9056,2.541,0;-.1724,4.4856,0;-3.9166,3.6975,0;2.2277,3.9286,0;2.5504,4.7819,0;1.612,5.1276,0;2.2541,5.4239,0;-6.4522,6.0979,0;-6.9496,5.2304,0;-7.1346,5.9129,0;-2.1965,4.9441,0;

Duplicates CHEMBL5197568_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p0.sdf

Formula	C₂₀H₂₅FN₆O₂
MW	400.46
InChIKey	BDIGEVODPAZVFS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.54298
PSA	85.9
MR	111.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.49264
PM7_Total_Energy_ev	-4964.62836
PM7_Electronic_Energy_ev	-41954.13794
PM7_Dipole_Debye	4.18033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	474.35
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.3064779284092425
OPENEYE_Name	(2~{R},6~{R})-4-(7-cyano-3-fluoro-pyrazolo[1,5-a]pyridin-4-yl)-6-methyl-~{N}-(1-methyl-4-piperidyl)morpholine-2-carboxamide
SMILES	C(#N)c1ccc(c2n1ncc2F)N3CC(OC(C3)C)C(=O)NC4CCN(CC4)C
Canonical_SMILES	C[C@H]1O[C@H](CN(C1)c1ccc(n2c1c(F)cn2)C#N)C(=O)NC1CCN(CC1)C
InChI	1/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/t13-,18-/m1/s1
AuxInfo	1/1/N:19,20,5,6,10,11,12,13,1,2,15,14,18,17,7,3,8,16,4,9,29,21,22,26,25,24,23,27,28/E:(5,6)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;;s5;s1d5;s4d6;;;;s10;s11;;;s9s14;s10s11;s15;s18;;t1;d2;s4s7s22;s8s14s15;s12s13s20;s9s17;d9;s16s18;s3;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s26;/rC:.8674,-1.4979,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;-1.7223,3.7091,0;-4.0894,5.1667,0;-4.9525,3.6616,0;-4.9614,5.6667,0;-5.8245,4.1616,0;.0005,3.0112,0;1.7355,3.0112,0;.0005,4.0164,0;-4.0894,4.1666,0;1.7355,4.0164,0;2.0812,4.9547,0;-6.7009,5.6642,0;.8669,-2.4979,0;2.6938,-.3126,0;1.736,-.0013,0;.868,2.5137,0;-5.8334,5.1667,0;-2.3666,4.4739,0;-2.0625,2.7688,0;.868,4.5241,0;3.0029,2.2678,0;3.7858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;-3.597,5.0803,0;-3.9194,5.6368,0;-5.2724,3.2773,0;-4.6293,3.2801,0;-4.6404,6.05,0;-5.2825,6.0501,0;-6.3175,4.2451,0;-5.9932,3.6909,0;-.1696,2.541,0;-.492,3.0975,0;2.228,3.0975,0;1.9056,2.541,0;-.1724,4.4856,0;-3.9166,3.6975,0;2.2277,3.9286,0;2.5504,4.7819,0;1.612,5.1276,0;2.2541,5.4239,0;-6.4522,6.0979,0;-6.9496,5.2304,0;-7.1346,5.9129,0;-2.1965,4.9441,0;
Duplicates	CHEMBL5197568_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p0.sdf