CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105958_p7 (6230)

Formula C₁₉H₂₂N₅O

MW 336.42

InChIKey UJDAYRGTKPOMIU-KLVHNSDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.2445

PSA 75.11

MR 102.764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.11652

PM7_Total_Energy_ev -3850.12911

PM7_Electronic_Energy_ev -30805.82464

PM7_Dipole_Debye 20.16683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 406.27

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -7.4305

PM7_Electronigativity_ev 7.4305

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 7.235268018608308

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)c4ccncc4

Canonical_SMILES O=C(c1ccncc1)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C

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)/p+1/fC19H22N5O/h23-24H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-3.4689,-4.0159,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.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;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL105958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p7.sdf

Formula	C₁₉H₂₂N₅O
MW	336.42
InChIKey	UJDAYRGTKPOMIU-KLVHNSDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.2445
PSA	75.11
MR	102.764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.11652
PM7_Total_Energy_ev	-3850.12911
PM7_Electronic_Energy_ev	-30805.82464
PM7_Dipole_Debye	20.16683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	406.27
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-7.4305
PM7_Electronigativity_ev	7.4305
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	7.235268018608308
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]pyridine-4-carboxamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)c4ccncc4
Canonical_SMILES	O=C(c1ccncc1)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
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)/p+1/fC19H22N5O/h23-24H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-3.4689,-4.0159,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.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;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105958_p7.sdf