CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103550_p0 (3654)

Formula C₂₀H₂₁FN₄O

MW 352.41

InChIKey ZOQSROUPADLHKR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

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 3.4

logP 3.7744

PSA 61.02

MR 103.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.97301

PM7_Total_Energy_ev -4245.08699

PM7_Electronic_Energy_ev -32514.18035

PM7_Dipole_Debye 5.45884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 370.55

PM7_COSMO_Volue_cubic_ang 415.52

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 2.8571485109717867

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

SMILES c1cc(cc(c1)F)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1cccc(c1)F

InChI 1/C20H21FN4O/c1-25-9-7-13(8-10-25)16-12-22-17-5-6-18(23-19(16)17)24-20(26)14-3-2-4-15(21)11-14/h2-6,11-13,22H,7-10H2,1H3,(H,23,24,26)/f/h24H

InChI_3D 1S/C20H21FN4O/c1-25-9-7-13(8-10-25)16-12-22-17-5-6-18(23-19(16)17)24-20(26)14-3-2-4-15(21)11-14/h2-6,11-13,22H,7-10H2,1H3,(H,23,24,26)

AuxInfo 1/1/N:20,1,2,4,3,5,15,16,17,18,6,7,19,8,12,9,11,13,10,14,26,22,21,24,23,25/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;d7;s9;s3d10;d4s6;s5;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s17s18s20;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-2.5925,-4.5132,0;-1.7293,-4.0083,0;.868,.5079,0;-3.4644,-4.0131,0;;-2.6012,-2.5081,0;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4732,-3.008,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3407,-2.5105,0;-2.5903,-5.0132,0;-1.2956,-4.257,0;.868,1.0079,0;-3.896,-4.2656,0;-.4337,.2487,0;-2.6012,-2.0081,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL103550_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103550_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103550_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103550_p0.sdf

Formula	C₂₀H₂₁FN₄O
MW	352.41
InChIKey	ZOQSROUPADLHKR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
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	3.4
logP	3.7744
PSA	61.02
MR	103.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.97301
PM7_Total_Energy_ev	-4245.08699
PM7_Electronic_Energy_ev	-32514.18035
PM7_Dipole_Debye	5.45884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	370.55
PM7_COSMO_Volue_cubic_ang	415.52
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	2.8571485109717867
OPENEYE_Name	3-fluoro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1cc(cc(c1)F)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1cccc(c1)F
InChI	1/C20H21FN4O/c1-25-9-7-13(8-10-25)16-12-22-17-5-6-18(23-19(16)17)24-20(26)14-3-2-4-15(21)11-14/h2-6,11-13,22H,7-10H2,1H3,(H,23,24,26)/f/h24H
InChI_3D	1S/C20H21FN4O/c1-25-9-7-13(8-10-25)16-12-22-17-5-6-18(23-19(16)17)24-20(26)14-3-2-4-15(21)11-14/h2-6,11-13,22H,7-10H2,1H3,(H,23,24,26)
AuxInfo	1/1/N:20,1,2,4,3,5,15,16,17,18,6,7,19,8,12,9,11,13,10,14,26,22,21,24,23,25/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;d7;s9;s3d10;d4s6;s5;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s17s18s20;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-2.5925,-4.5132,0;-1.7293,-4.0083,0;.868,.5079,0;-3.4644,-4.0131,0;;-2.6012,-2.5081,0;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4732,-3.008,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3407,-2.5105,0;-2.5903,-5.0132,0;-1.2956,-4.257,0;.868,1.0079,0;-3.896,-4.2656,0;-.4337,.2487,0;-2.6012,-2.0081,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL103550_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103550_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103550_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103550_p0.sdf