CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105958_p0 (6229)

Formula C₁₉H₂₁N₅O

MW 335.41

InChIKey UJDAYRGTKPOMIU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.0303

PSA 73.91

MR 101.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.38423

PM7_Total_Energy_ev -3842.57637

PM7_Electronic_Energy_ev -30368.77089

PM7_Dipole_Debye 6.20147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 358.7

PM7_COSMO_Volue_cubic_ang 401.48

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 2.9502343770687145

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

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)c4ccncc4

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccncc1

InChI 1/C19H21N5O/c1-24-10-6-13(7-11-24)15-12-21-16-2-3-17(22-18(15)16)23-19(25)14-4-8-20-9-5-14/h2-5,8-9,12-13,21H,6-7,10-11H2,1H3,(H,22,23,25)/f/h23H

InChI_3D 1S/C19H21N5O/c1-24-10-6-13(7-11-24)15-12-21-16-2-3-17(22-18(15)16)23-19(25)14-4-8-20-9-5-14/h2-5,8-9,12-13,21H,6-7,10-11H2,1H3,(H,22,23,25)

AuxInfo 1/1/N:19,1,2,3,4,14,15,5,6,16,17,7,18,8,9,11,12,10,13,20,22,21,24,23,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;d7;s9;s1d10;s2;s8;;;s14;s15;s9s14s15;;s5d6;s10d12;s7s11;s16s17s19;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s22;s24;/rC:.868,.5079,0;;-1.7249,-4.0082,0;-2.5945,-2.5069,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;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;-3.4689,-4.0159,0;.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;-1.2912,-4.257,0;-2.5945,-2.0069,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;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 CHEMBL105958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p0.sdf

Formula	C₁₉H₂₁N₅O
MW	335.41
InChIKey	UJDAYRGTKPOMIU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.0303
PSA	73.91
MR	101.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.38423
PM7_Total_Energy_ev	-3842.57637
PM7_Electronic_Energy_ev	-30368.77089
PM7_Dipole_Debye	6.20147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	358.7
PM7_COSMO_Volue_cubic_ang	401.48
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	2.9502343770687145
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]pyridine-4-carboxamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)c4ccncc4
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccncc1
InChI	1/C19H21N5O/c1-24-10-6-13(7-11-24)15-12-21-16-2-3-17(22-18(15)16)23-19(25)14-4-8-20-9-5-14/h2-5,8-9,12-13,21H,6-7,10-11H2,1H3,(H,22,23,25)/f/h23H
InChI_3D	1S/C19H21N5O/c1-24-10-6-13(7-11-24)15-12-21-16-2-3-17(22-18(15)16)23-19(25)14-4-8-20-9-5-14/h2-5,8-9,12-13,21H,6-7,10-11H2,1H3,(H,22,23,25)
AuxInfo	1/1/N:19,1,2,3,4,14,15,5,6,16,17,7,18,8,9,11,12,10,13,20,22,21,24,23,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;d7;s9;s1d10;s2;s8;;;s14;s15;s9s14s15;;s5d6;s10d12;s7s11;s16s17s19;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s22;s24;/rC:.868,.5079,0;;-1.7249,-4.0082,0;-2.5945,-2.5069,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;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;-3.4689,-4.0159,0;.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;-1.2912,-4.257,0;-2.5945,-2.0069,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;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	CHEMBL105958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p0.sdf