CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104946_p0 (5136)

Formula C₁₅H₂₀N₄O

MW 272.35

InChIKey WSXYJBWPQGSQLD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.7802

PSA 69.81

MR 84.0101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.63384

PM7_Total_Energy_ev -3152.73618

PM7_Electronic_Energy_ev -23007.41368

PM7_Dipole_Debye 2.80702

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 302.29

PM7_COSMO_Volue_cubic_ang 332.06

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.602908987310583

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

SMILES c1cc(nc2c1[nH]cc2C3CCNCC3)NC(=O)CC

Canonical_SMILES CCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCNCC1

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)/f/h18H

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)

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:40nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/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;/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;2.2962,-5.3112,0;-.8646,-2.007,0;

Duplicates CHEMBL104946_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p0.sdf

Formula	C₁₅H₂₀N₄O
MW	272.35
InChIKey	WSXYJBWPQGSQLD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.7802
PSA	69.81
MR	84.0101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.63384
PM7_Total_Energy_ev	-3152.73618
PM7_Electronic_Energy_ev	-23007.41368
PM7_Dipole_Debye	2.80702
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	302.29
PM7_COSMO_Volue_cubic_ang	332.06
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.602908987310583
OPENEYE_Name	~{N}-[3-(4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]propanamide
SMILES	c1cc(nc2c1[nH]cc2C3CCNCC3)NC(=O)CC
Canonical_SMILES	CCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCNCC1
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)/f/h18H
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)
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:40nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/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;/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;2.2962,-5.3112,0;-.8646,-2.007,0;
Duplicates	CHEMBL104946_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104946_p0.sdf