CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104953_p0 (5143)

Formula C₂₁H₂₃FN₄O

MW 366.44

InChIKey QGXMSFNQAWXAHE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 3.8

logP 4.1645

PSA 61.02

MR 108.771

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.28502

PM7_Total_Energy_ev -4395.04922

PM7_Electronic_Energy_ev -34602.83865

PM7_Dipole_Debye 5.06723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 389.13

PM7_COSMO_Volue_cubic_ang 437.14

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.7746554882023204

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

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

Canonical_SMILES CCN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F

InChI 1/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)/f/h25H

InChI_3D 1S/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)

AuxInfo 1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,27,23,22,25,24,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s10d13;s7s11;s17s18s21;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;s25;/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;4.1166,-2.5116,0;3.1957,-3.9821,0;4.9685,-3.0452,0;4.0476,-4.5156,0;3.2345,-2.9828,0;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;3.8084,-2.1179,0;4.4512,-2.1401,0;3.0075,-4.4453,0;2.7069,-3.8767,0;5.1554,-2.5814,0;5.4579,-3.1477,0;4.3535,-4.9111,0;3.7119,-4.8862,0;2.7392,-3.0514,0;6.8987,-4.6877,0;6.368,-5.5352,0;7.0571,-5.3768,0;5.5204,-5.0044,0;6.0512,-4.1569,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104953_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p0.sdf

Formula	C₂₁H₂₃FN₄O
MW	366.44
InChIKey	QGXMSFNQAWXAHE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	3.8
logP	4.1645
PSA	61.02
MR	108.771
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.28502
PM7_Total_Energy_ev	-4395.04922
PM7_Electronic_Energy_ev	-34602.83865
PM7_Dipole_Debye	5.06723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	389.13
PM7_COSMO_Volue_cubic_ang	437.14
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.7746554882023204
OPENEYE_Name	~{N}-[3-(1-ethyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)CC)F
Canonical_SMILES	CCN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F
InChI	1/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)/f/h25H
InChI_3D	1S/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)
AuxInfo	1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,27,23,22,25,24,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s10d13;s7s11;s17s18s21;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;s25;/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;4.1166,-2.5116,0;3.1957,-3.9821,0;4.9685,-3.0452,0;4.0476,-4.5156,0;3.2345,-2.9828,0;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;3.8084,-2.1179,0;4.4512,-2.1401,0;3.0075,-4.4453,0;2.7069,-3.8767,0;5.1554,-2.5814,0;5.4579,-3.1477,0;4.3535,-4.9111,0;3.7119,-4.8862,0;2.7392,-3.0514,0;6.8987,-4.6877,0;6.368,-5.5352,0;7.0571,-5.3768,0;5.5204,-5.0044,0;6.0512,-4.1569,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104953_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p0.sdf