CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104946_p7 (5137)

Formula C₁₅H₂₁N₄O

MW 273.36

InChIKey WSXYJBWPQGSQLD-CPUCSELONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.9944

PSA 74.39

MR 84.9728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.67401

PM7_Total_Energy_ev -3159.9722

PM7_Electronic_Energy_ev -23359.96965

PM7_Dipole_Debye 18.25495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.181

PM7_LUMO_Energy_ev -3.436

PM7_COSMO_Area_square_ang 304.31

PM7_COSMO_Volue_cubic_ang 334.46

PM7_Electron_Affinity_ev 3.436

PM7_Ionization_Energy_ev 11.181

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -7.3085

PM7_Electronigativity_ev 7.3085

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 6.896600677856681

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH2+]CC3)NC(=O)CC

Canonical_SMILES CCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CC[NH2+]CC1

InChI 1/C15H20N4O/c1-2-14(20)18-13-4-3-12-15(19-13)11(9-17-12)10-5-7-16-8-6-10/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,18,19,20)/p+1/fC15H21N4O/h16,18H/q+1

InChI_3D 1S/C15H20N4O/c1-2-14(20)18-13-4-3-12-15(19-13)11(9-17-12)10-5-7-16-8-6-10/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,18,19,20)/p+1

AuxInfo 1/1/N:14,15,1,2,9,10,11,12,3,13,4,6,7,8,5,18,17,19,16,20/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;s8s14;s5d7;s3s6;s11s12;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s18;s19;s18;/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;-1.732,-1.0082,0;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;-3.4627,-2.0107,0;-2.5974,-1.5094,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7335,-.0082,0;.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;-3.7133,-1.578,0;-3.2121,-2.4433,0;-3.8954,-2.2613,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;2.8483,.7865,0;2.639,-5.3226,0;-.8646,-2.007,0;2.0414,-5.0818,0;

Duplicates CHEMBL104946_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p7.sdf

Formula	C₁₅H₂₁N₄O
MW	273.36
InChIKey	WSXYJBWPQGSQLD-CPUCSELONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.9944
PSA	74.39
MR	84.9728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.67401
PM7_Total_Energy_ev	-3159.9722
PM7_Electronic_Energy_ev	-23359.96965
PM7_Dipole_Debye	18.25495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.181
PM7_LUMO_Energy_ev	-3.436
PM7_COSMO_Area_square_ang	304.31
PM7_COSMO_Volue_cubic_ang	334.46
PM7_Electron_Affinity_ev	3.436
PM7_Ionization_Energy_ev	11.181
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-7.3085
PM7_Electronigativity_ev	7.3085
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	6.896600677856681
OPENEYE_Name	~{N}-(3-piperidin-1-ium-4-yl-1~{H}-pyrrolo[3,2-b]pyridin-5-yl)propanamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH2+]CC3)NC(=O)CC
Canonical_SMILES	CCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CC[NH2+]CC1
InChI	1/C15H20N4O/c1-2-14(20)18-13-4-3-12-15(19-13)11(9-17-12)10-5-7-16-8-6-10/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,18,19,20)/p+1/fC15H21N4O/h16,18H/q+1
InChI_3D	1S/C15H20N4O/c1-2-14(20)18-13-4-3-12-15(19-13)11(9-17-12)10-5-7-16-8-6-10/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,18,19,20)/p+1
AuxInfo	1/1/N:14,15,1,2,9,10,11,12,3,13,4,6,7,8,5,18,17,19,16,20/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;s8s14;s5d7;s3s6;s11s12;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s17;s18;s19;s18;/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;-1.732,-1.0082,0;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;-3.4627,-2.0107,0;-2.5974,-1.5094,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7335,-.0082,0;.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;-3.7133,-1.578,0;-3.2121,-2.4433,0;-3.8954,-2.2613,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;2.8483,.7865,0;2.639,-5.3226,0;-.8646,-2.007,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104946_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p7.sdf