CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105743_p0 (5958)

Formula C₂₀H₂₂N₄O

MW 334.42

InChIKey DNVFWFHVRZWNQC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

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 3.27

logP 3.6353

PSA 61.02

MR 104.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.95852

PM7_Total_Energy_ev -3792.91724

PM7_Electronic_Energy_ev -30274.02071

PM7_Dipole_Debye 3.64355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 363.24

PM7_COSMO_Volue_cubic_ang 406.51

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.5909983776561902

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

SMILES c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1

InChI 1/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)/f/h23H

InChI_3D 1S/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,15,16,17,18,8,19,9,10,12,13,11,14,22,21,24,23,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;d8;s10;s6d11;s7;s9;;;s15;s16;s10s15s16;;s11d13;s8s12;s17s18s20;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-3.4689,-4.0159,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;.868,.5079,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;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;-3.9016,-4.2665,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-2.6055,-2.012,0;-1.3011,-4.264,0;.868,1.0079,0;-.4337,.2487,0;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 CHEMBL105743_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p0.sdf

Formula	C₂₀H₂₂N₄O
MW	334.42
InChIKey	DNVFWFHVRZWNQC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
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	3.27
logP	3.6353
PSA	61.02
MR	104.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.95852
PM7_Total_Energy_ev	-3792.91724
PM7_Electronic_Energy_ev	-30274.02071
PM7_Dipole_Debye	3.64355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	363.24
PM7_COSMO_Volue_cubic_ang	406.51
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.5909983776561902
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1
InChI	1/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)/f/h23H
InChI_3D	1S/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,15,16,17,18,8,19,9,10,12,13,11,14,22,21,24,23,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;d8;s10;s6d11;s7;s9;;;s15;s16;s10s15s16;;s11d13;s8s12;s17s18s20;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-3.4689,-4.0159,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;.868,.5079,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;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;-3.9016,-4.2665,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-2.6055,-2.012,0;-1.3011,-4.264,0;.868,1.0079,0;-.4337,.2487,0;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	CHEMBL105743_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p0.sdf