CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105025_p0 (5229)

Formula C₂₁H₂₄N₄O

MW 348.45

InChIKey WSZSOPNGNAEERM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

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 3.57

logP 3.9437

PSA 61.02

MR 108.972

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.24362

PM7_Total_Energy_ev -3943.05535

PM7_Electronic_Energy_ev -32538.48509

PM7_Dipole_Debye 3.64075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 380.13

PM7_COSMO_Volue_cubic_ang 426.07

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.5069218828874305

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1C

InChI 1/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)/f/h24H

InChI_3D 1S/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)

AuxInfo 1/1/N:20,21,2,1,4,3,5,6,15,16,17,18,7,10,19,8,9,12,13,11,14,23,22,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7;d4s8;s9;s5d11;s6;s8;;;s15;s16;s9s15s16;s10;;s11d13;s7s12;s17s18s21;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s25;/rC:-4.9815,-1.8826,0;-4.9859,-2.8826,0;-4.1161,-1.3814,0;-4.1162,-3.3866,0;.868,.5079,0;;3.2858,-.5036,0;-3.2464,-1.8854,0;2.6938,-1.3184,0;-3.242,-2.8905,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-1.732,-1.0082,0;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;-2.3767,-3.3918,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;-1.7335,-.0082,0;-5.4141,-1.6319,0;-5.4197,-3.1313,0;-4.1161,-.8814,0;-4.1184,-3.8866,0;.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;-2.6274,-3.8245,0;-2.1261,-2.9592,0;-1.9441,-3.6425,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-.8646,-2.007,0;

Duplicates CHEMBL105025_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p0.sdf

Formula	C₂₁H₂₄N₄O
MW	348.45
InChIKey	WSZSOPNGNAEERM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
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	3.57
logP	3.9437
PSA	61.02
MR	108.972
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.24362
PM7_Total_Energy_ev	-3943.05535
PM7_Electronic_Energy_ev	-32538.48509
PM7_Dipole_Debye	3.64075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	380.13
PM7_COSMO_Volue_cubic_ang	426.07
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.5069218828874305
OPENEYE_Name	2-methyl-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1C
InChI	1/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)/f/h24H
InChI_3D	1S/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)
AuxInfo	1/1/N:20,21,2,1,4,3,5,6,15,16,17,18,7,10,19,8,9,12,13,11,14,23,22,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7;d4s8;s9;s5d11;s6;s8;;;s15;s16;s9s15s16;s10;;s11d13;s7s12;s17s18s21;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s25;/rC:-4.9815,-1.8826,0;-4.9859,-2.8826,0;-4.1161,-1.3814,0;-4.1162,-3.3866,0;.868,.5079,0;;3.2858,-.5036,0;-3.2464,-1.8854,0;2.6938,-1.3184,0;-3.242,-2.8905,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-1.732,-1.0082,0;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;-2.3767,-3.3918,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;-1.7335,-.0082,0;-5.4141,-1.6319,0;-5.4197,-3.1313,0;-4.1161,-.8814,0;-4.1184,-3.8866,0;.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;-2.6274,-3.8245,0;-2.1261,-2.9592,0;-1.9441,-3.6425,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-.8646,-2.007,0;
Duplicates	CHEMBL105025_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p0.sdf