CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101686_p0 (1809)

Formula C₂₁H₃₂N₄O

MW 356.51

InChIKey WXJVFUSXRRBQQK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 7

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 4.53

logP 4.682

PSA 61.02

MR 112.946

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.99861

PM7_Total_Energy_ev -4052.11941

PM7_Electronic_Energy_ev -33430.54788

PM7_Dipole_Debye 3.73693

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 422.12

PM7_COSMO_Volue_cubic_ang 462.73

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.4807762630061427

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

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C

InChI 1/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)/f/h23H

InChI_3D 1S/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)

AuxInfo 1/1/N:14,15,17,19,21,20,18,16,1,2,9,10,11,12,3,13,4,6,7,8,5,23,25,22,24,26/E:(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14;s16;s17;s18;s19s20;s5d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:.868,.5079,0;;3.2858,-.5036,0;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;-6.9212,-6.0155,0;1.8776,-5.0617,0;-1.7292,-3.0082,0;-6.0559,-5.5143,0;-2.5946,-3.5094,0;-5.1905,-5.0131,0;-3.4599,-4.0107,0;-4.3252,-4.5119,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;.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;-6.6706,-6.4482,0;-7.1718,-5.5828,0;-7.3538,-6.2661,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-6.3065,-5.0816,0;-5.8053,-5.947,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-5.4411,-4.5804,0;-4.9399,-5.4457,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL101686_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p0.sdf

Formula	C₂₁H₃₂N₄O
MW	356.51
InChIKey	WXJVFUSXRRBQQK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	7
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	4.53
logP	4.682
PSA	61.02
MR	112.946
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.99861
PM7_Total_Energy_ev	-4052.11941
PM7_Electronic_Energy_ev	-33430.54788
PM7_Dipole_Debye	3.73693
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	422.12
PM7_COSMO_Volue_cubic_ang	462.73
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.4807762630061427
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]octanamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C
InChI	1/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)/f/h23H
InChI_3D	1S/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)
AuxInfo	1/1/N:14,15,17,19,21,20,18,16,1,2,9,10,11,12,3,13,4,6,7,8,5,23,25,22,24,26/E:(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14;s16;s17;s18;s19s20;s5d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:.868,.5079,0;;3.2858,-.5036,0;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;-6.9212,-6.0155,0;1.8776,-5.0617,0;-1.7292,-3.0082,0;-6.0559,-5.5143,0;-2.5946,-3.5094,0;-5.1905,-5.0131,0;-3.4599,-4.0107,0;-4.3252,-4.5119,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;.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;-6.6706,-6.4482,0;-7.1718,-5.5828,0;-7.3538,-6.2661,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-6.3065,-5.0816,0;-5.8053,-5.947,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-5.4411,-4.5804,0;-4.9399,-5.4457,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL101686_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p0.sdf