CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192610_p7 (2535015)

Formula C₂₀H₂₄FN₆O

MW 383.45

InChIKey XTFGBSSJYGEUTQ-OWPNQXQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.6626

PSA 67.02

MR 112.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.92798

PM7_Total_Energy_ev -4650.46033

PM7_Electronic_Energy_ev -38236.61644

PM7_Dipole_Debye 24.39283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev -5.082

PM7_COSMO_Area_square_ang 391.25

PM7_COSMO_Volue_cubic_ang 453.55

PM7_Electron_Affinity_ev 5.082

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 5.71

PM7_Global_Hardness_ev 2.855

PM7_Global_Softness_ev 0.3502626970227671

PM7_Chemical_Potential_ev -7.937

PM7_Electronigativity_ev 7.937

PM7_Back_Donation_Energy_ev -0.71375

PM7_Electrophilicity_ev 11.032569001751314

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

SMILES c1c[nH+]cc(c1N2CCN(C(C2)C)C(=O)NC(c3c4ccnn4ccc3)C)F

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)N[C@@H](c1cccn2c1ccn2)C)c1cc[nH+]cc1F

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)/p+1/fC20H24FN6O/h22,24H/q+1

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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCCN+NNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.002,12.0343,0;

Duplicates CHEMBL5192610_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p7.sdf

Formula	C₂₀H₂₄FN₆O
MW	383.45
InChIKey	XTFGBSSJYGEUTQ-OWPNQXQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.6626
PSA	67.02
MR	112.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.92798
PM7_Total_Energy_ev	-4650.46033
PM7_Electronic_Energy_ev	-38236.61644
PM7_Dipole_Debye	24.39283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	-5.082
PM7_COSMO_Area_square_ang	391.25
PM7_COSMO_Volue_cubic_ang	453.55
PM7_Electron_Affinity_ev	5.082
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	5.71
PM7_Global_Hardness_ev	2.855
PM7_Global_Softness_ev	0.3502626970227671
PM7_Chemical_Potential_ev	-7.937
PM7_Electronigativity_ev	7.937
PM7_Back_Donation_Energy_ev	-0.71375
PM7_Electrophilicity_ev	11.032569001751314
OPENEYE_Name	(2~{R})-4-(3-fluoropyridin-1-ium-4-yl)-2-methyl-~{N}-[(1~{R})-1-pyrazolo[1,5-a]pyridin-4-ylethyl]piperazine-1-carboxamide
SMILES	c1c[nH+]cc(c1N2CCN(C(C2)C)C(=O)NC(c3c4ccnn4ccc3)C)F
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)N[C@@H](c1cccn2c1ccn2)C)c1cc[nH+]cc1F
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)/p+1/fC20H24FN6O/h22,24H/q+1
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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCCN+NNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.002,12.0343,0;
Duplicates	CHEMBL5192610_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192610_p7.sdf