CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192610_p0 (2535014)

Formula C₂₀H₂₃FN₆O

MW 382.44

InChIKey XTFGBSSJYGEUTQ-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 1.75

logP 3.2435

PSA 65.77

MR 111.504

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.4868

PM7_Total_Energy_ev -4643.40069

PM7_Electronic_Energy_ev -37858.08158

PM7_Dipole_Debye 4.5713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 389.4

PM7_COSMO_Volue_cubic_ang 451.57

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.869155026151295

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

SMILES c1cncc(c1N2CCN(C(C2)C)C(=O)NC(c3c4ccnn4ccc3)C)F

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)N[C@@H](c1cccn2c1ccn2)C)c1ccncc1F

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

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

AuxInfo 1/1/N:18,19,9,10,1,2,3,4,11,14,15,5,16,17,20,12,7,8,6,13,28,21,22,26,24,25,23,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;s5d6;d2;;s9;d9;s8d10;;;s14;;s16;s17;;s12s19;s3d5;d4;s8s11s22;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:-.8655,10.0214,0;2.6938,1.3168,0;-.8655,11.0266,0;3.2858,.5022,0;.8695,11.0266,0;.002,9.5239,0;.8695,10.0214,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.002,4.7637,0;.8694,8.0263,0;.8694,7.0212,0;-.8654,8.0263,0;-.8654,7.0212,0;-1.4703,5.3791,0;1.868,3.2637,0;.868,3.2637,0;.002,11.5343,0;2.6938,-.3126,0;1.736,-.0013,0;.002,8.5239,0;.002,6.5137,0;.868,4.2637,0;-.864,4.2637,0;1.7348,9.5201,0;-1.2982,9.7708,0;2.8483,1.7923,0;-1.2993,11.2753,0;3.7858,.5022,0;1.3032,11.2753,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;1.0395,8.4965,0;1.3619,7.9399,0;1.3616,7.109,0;1.0422,6.552,0;-1.3579,7.9399,0;-1.0356,8.4965,0;-1.3577,7.109,0;-1.0011,5.2062,0;-1.9395,5.5519,0;-1.6431,4.9099,0;1.868,3.7637,0;1.868,2.7637,0;2.368,3.2637,0;.368,3.2637,0;1.301,4.5137,0;

Duplicates CHEMBL5192610_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p0.sdf

Formula	C₂₀H₂₃FN₆O
MW	382.44
InChIKey	XTFGBSSJYGEUTQ-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	1.75
logP	3.2435
PSA	65.77
MR	111.504
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.4868
PM7_Total_Energy_ev	-4643.40069
PM7_Electronic_Energy_ev	-37858.08158
PM7_Dipole_Debye	4.5713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	389.4
PM7_COSMO_Volue_cubic_ang	451.57
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.869155026151295
OPENEYE_Name	(2~{R})-4-(3-fluoro-4-pyridyl)-2-methyl-~{N}-[(1~{R})-1-pyrazolo[1,5-a]pyridin-4-ylethyl]piperazine-1-carboxamide
SMILES	c1cncc(c1N2CCN(C(C2)C)C(=O)NC(c3c4ccnn4ccc3)C)F
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)N[C@@H](c1cccn2c1ccn2)C)c1ccncc1F
InChI	1/C20H23FN6O/c1-14-13-25(19-5-7-22-12-17(19)21)10-11-26(14)20(28)24-15(2)16-4-3-9-27-18(16)6-8-23-27/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C20H23FN6O/c1-14-13-25(19-5-7-22-12-17(19)21)10-11-26(14)20(28)24-15(2)16-4-3-9-27-18(16)6-8-23-27/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,28)/t14-,15-/m1/s1
AuxInfo	1/1/N:18,19,9,10,1,2,3,4,11,14,15,5,16,17,20,12,7,8,6,13,28,21,22,26,24,25,23,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;s5d6;d2;;s9;d9;s8d10;;;s14;;s16;s17;;s12s19;s3d5;d4;s8s11s22;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:-.8655,10.0214,0;2.6938,1.3168,0;-.8655,11.0266,0;3.2858,.5022,0;.8695,11.0266,0;.002,9.5239,0;.8695,10.0214,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.002,4.7637,0;.8694,8.0263,0;.8694,7.0212,0;-.8654,8.0263,0;-.8654,7.0212,0;-1.4703,5.3791,0;1.868,3.2637,0;.868,3.2637,0;.002,11.5343,0;2.6938,-.3126,0;1.736,-.0013,0;.002,8.5239,0;.002,6.5137,0;.868,4.2637,0;-.864,4.2637,0;1.7348,9.5201,0;-1.2982,9.7708,0;2.8483,1.7923,0;-1.2993,11.2753,0;3.7858,.5022,0;1.3032,11.2753,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;1.0395,8.4965,0;1.3619,7.9399,0;1.3616,7.109,0;1.0422,6.552,0;-1.3579,7.9399,0;-1.0356,8.4965,0;-1.3577,7.109,0;-1.0011,5.2062,0;-1.9395,5.5519,0;-1.6431,4.9099,0;1.868,3.7637,0;1.868,2.7637,0;2.368,3.2637,0;.368,3.2637,0;1.301,4.5137,0;
Duplicates	CHEMBL5192610_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p0.sdf