CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105955_p7 (6226)

Formula C₁₇H₂₅N₄O

MW 301.41

InChIKey JJDBTUIYFOHXHH-XZCAFEKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.3358

PSA 62.22

MR 94.6811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.8136

PM7_Total_Energy_ev -3459.8693

PM7_Electronic_Energy_ev -27055.78374

PM7_Dipole_Debye 18.483

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.113

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 342.8

PM7_COSMO_Volue_cubic_ang 379.84

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 11.113

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -7.3465

PM7_Electronigativity_ev 7.3465

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 7.164617317137926

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

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

Canonical_SMILES CCCC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](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)/p+1/fC17H25N4O/h19,21H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;-3.4599,-4.0107,0;3.0287,-6.5103,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;.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;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;-3.2093,-4.4433,0;-3.7105,-3.578,0;-3.8926,-4.2613,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-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;2.0414,-5.0818,0;

Duplicates CHEMBL105955_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p7.sdf

Formula	C₁₇H₂₅N₄O
MW	301.41
InChIKey	JJDBTUIYFOHXHH-XZCAFEKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.3358
PSA	62.22
MR	94.6811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.8136
PM7_Total_Energy_ev	-3459.8693
PM7_Electronic_Energy_ev	-27055.78374
PM7_Dipole_Debye	18.483
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.113
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	342.8
PM7_COSMO_Volue_cubic_ang	379.84
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	11.113
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-7.3465
PM7_Electronigativity_ev	7.3465
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	7.164617317137926
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]butanamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)CCC
Canonical_SMILES	CCCC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](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)/p+1/fC17H25N4O/h19,21H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;-3.4599,-4.0107,0;3.0287,-6.5103,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;.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;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;-3.2093,-4.4433,0;-3.7105,-3.578,0;-3.8926,-4.2613,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-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;2.0414,-5.0818,0;
Duplicates	CHEMBL105955_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105955_p7.sdf