CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105478_p0 (5684)

Formula C₂₂H₂₅FN₄O

MW 380.47

InChIKey AGNQRCZHJFDENL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.5546

PSA 61.02

MR 113.578

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.46257

PM7_Total_Energy_ev -4545.01175

PM7_Electronic_Energy_ev -36599.48721

PM7_Dipole_Debye 5.07631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 408.87

PM7_COSMO_Volue_cubic_ang 458.63

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.778739385256577

OPENEYE_Name 4-fluoro-~{N}-[3-(1-propyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)CCC)F

Canonical_SMILES CCCN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F

InChI 1/C22H25FN4O/c1-2-11-27-12-9-15(10-13-27)18-14-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,14-15,24H,2,9-13H2,1H3,(H,25,26,28)/f/h26H

InChI_3D 1S/C22H25FN4O/c1-2-11-27-12-9-15(10-13-27)18-14-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,14-15,24H,2,9-13H2,1H3,(H,25,26,28)

AuxInfo 1/1/N:20,21,1,2,4,5,3,6,15,16,22,17,18,7,19,8,12,9,11,13,10,14,28,24,23,26,25,27/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s21;s10d13;s7s11;s17s18s22;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;7.4809,-5.6422,0;6.6333,-5.1114,0;5.7858,-4.5806,0;.868,-1.5037,0;2.6938,.311,0;4.9383,-4.0499,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;7.2155,-6.066,0;7.7462,-5.2184,0;7.9046,-5.9076,0;6.368,-5.5352,0;6.8987,-4.6877,0;6.0512,-4.1569,0;5.5204,-5.0044,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL105478_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105478_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105478_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105478_p0.sdf

Formula	C₂₂H₂₅FN₄O
MW	380.47
InChIKey	AGNQRCZHJFDENL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.5546
PSA	61.02
MR	113.578
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.46257
PM7_Total_Energy_ev	-4545.01175
PM7_Electronic_Energy_ev	-36599.48721
PM7_Dipole_Debye	5.07631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	408.87
PM7_COSMO_Volue_cubic_ang	458.63
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.778739385256577
OPENEYE_Name	4-fluoro-~{N}-[3-(1-propyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)CCC)F
Canonical_SMILES	CCCN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F
InChI	1/C22H25FN4O/c1-2-11-27-12-9-15(10-13-27)18-14-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,14-15,24H,2,9-13H2,1H3,(H,25,26,28)/f/h26H
InChI_3D	1S/C22H25FN4O/c1-2-11-27-12-9-15(10-13-27)18-14-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,14-15,24H,2,9-13H2,1H3,(H,25,26,28)
AuxInfo	1/1/N:20,21,1,2,4,5,3,6,15,16,22,17,18,7,19,8,12,9,11,13,10,14,28,24,23,26,25,27/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s21;s10d13;s7s11;s17s18s22;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;7.4809,-5.6422,0;6.6333,-5.1114,0;5.7858,-4.5806,0;.868,-1.5037,0;2.6938,.311,0;4.9383,-4.0499,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;7.2155,-6.066,0;7.7462,-5.2184,0;7.9046,-5.9076,0;6.368,-5.5352,0;6.8987,-4.6877,0;6.0512,-4.1569,0;5.5204,-5.0044,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL105478_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105478_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105478_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105478_p0.sdf