CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105955_p0 (6225)

Formula C₁₇H₂₄N₄O

MW 300.4

InChIKey JJDBTUIYFOHXHH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

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 2.56

logP 3.1216

PSA 61.02

MR 93.7184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.03645

PM7_Total_Energy_ev -3452.2789

PM7_Electronic_Energy_ev -26628.34117

PM7_Dipole_Debye 3.76908

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 341.99

PM7_COSMO_Volue_cubic_ang 375.42

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.477678114815743

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

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

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

InChI 1/C17H24N4O/c1-3-4-16(22)19-15-6-5-14-17(20-15)13(11-18-14)12-7-9-21(2)10-8-12/h5-6,11-12,18H,3-4,7-10H2,1-2H3,(H,19,20,22)/f/h19H

InChI_3D 1S/C17H24N4O/c1-3-4-16(22)19-15-6-5-14-17(20-15)13(11-18-14)12-7-9-21(2)10-8-12/h5-6,11-12,18H,3-4,7-10H2,1-2H3,(H,19,20,22)

AuxInfo 1/1/N:14,15,17,16,1,2,9,10,11,12,3,13,4,6,7,8,5,19,21,18,20,22/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14s16;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;s19;s21;/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;-3.4599,-4.0107,0;1.8776,-5.0617,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;.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;-3.2093,-4.4433,0;-3.7105,-3.578,0;-3.8926,-4.2613,0;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;-2.8452,-3.0768,0;-2.344,-3.9421,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL105955_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p0.sdf

Formula	C₁₇H₂₄N₄O
MW	300.4
InChIKey	JJDBTUIYFOHXHH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
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	2.56
logP	3.1216
PSA	61.02
MR	93.7184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.03645
PM7_Total_Energy_ev	-3452.2789
PM7_Electronic_Energy_ev	-26628.34117
PM7_Dipole_Debye	3.76908
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	341.99
PM7_COSMO_Volue_cubic_ang	375.42
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.477678114815743
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]butanamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)CCC
Canonical_SMILES	CCCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C
InChI	1/C17H24N4O/c1-3-4-16(22)19-15-6-5-14-17(20-15)13(11-18-14)12-7-9-21(2)10-8-12/h5-6,11-12,18H,3-4,7-10H2,1-2H3,(H,19,20,22)/f/h19H
InChI_3D	1S/C17H24N4O/c1-3-4-16(22)19-15-6-5-14-17(20-15)13(11-18-14)12-7-9-21(2)10-8-12/h5-6,11-12,18H,3-4,7-10H2,1-2H3,(H,19,20,22)
AuxInfo	1/1/N:14,15,17,16,1,2,9,10,11,12,3,13,4,6,7,8,5,19,21,18,20,22/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14s16;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;s19;s21;/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;-3.4599,-4.0107,0;1.8776,-5.0617,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;.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;-3.2093,-4.4433,0;-3.7105,-3.578,0;-3.8926,-4.2613,0;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;-2.8452,-3.0768,0;-2.344,-3.9421,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL105955_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p0.sdf