CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105091_p0 (5290)

Formula C₁₈H₂₀N₄O₂

MW 324.38

InChIKey YLMDJSLIPJEWKV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.2283

PSA 74.16

MR 96.2719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.61047

PM7_Total_Energy_ev -3814.69772

PM7_Electronic_Energy_ev -29276.6895

PM7_Dipole_Debye 3.52715

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 346.05

PM7_COSMO_Volue_cubic_ang 384.51

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.639097655243494

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

SMILES c1cc(oc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccco1

InChI 1/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)

AuxInfo 1/1/N:18,1,3,2,4,13,14,15,16,6,5,17,7,9,10,11,8,12,20,19,22,21,23,24/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;d1;d5;s7;s2d8;d3;s4;s10;;;s13;s14;s7s13s14;;s8d11;s5s9;s15s16s18;s11s12;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;/rC:-2.8126,-4.2153,0;.868,.5079,0;-1.8335,-4.0043,0;;3.2858,-.5036,0;-3.3127,-3.3494,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;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;-2.648,-2.6018,0;-3.0153,-4.6724,0;.868,1.0079,0;-1.4614,-4.3383,0;-.4337,.2487,0;3.7858,-.5036,0;-3.8101,-3.2988,0;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 CHEMBL105091_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p0.sdf

Formula	C₁₈H₂₀N₄O₂
MW	324.38
InChIKey	YLMDJSLIPJEWKV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.2283
PSA	74.16
MR	96.2719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.61047
PM7_Total_Energy_ev	-3814.69772
PM7_Electronic_Energy_ev	-29276.6895
PM7_Dipole_Debye	3.52715
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	346.05
PM7_COSMO_Volue_cubic_ang	384.51
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.639097655243494
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccco1
InChI	1/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)
AuxInfo	1/1/N:18,1,3,2,4,13,14,15,16,6,5,17,7,9,10,11,8,12,20,19,22,21,23,24/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;d1;d5;s7;s2d8;d3;s4;s10;;;s13;s14;s7s13s14;;s8d11;s5s9;s15s16s18;s11s12;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;/rC:-2.8126,-4.2153,0;.868,.5079,0;-1.8335,-4.0043,0;;3.2858,-.5036,0;-3.3127,-3.3494,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;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;-2.648,-2.6018,0;-3.0153,-4.6724,0;.868,1.0079,0;-1.4614,-4.3383,0;-.4337,.2487,0;3.7858,-.5036,0;-3.8101,-3.2988,0;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	CHEMBL105091_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p0.sdf