CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103058_p0 (3163)

Formula C₁₆H₂₀N₄O

MW 284.36

InChIKey CINLYSVVMFMYQH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

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 1.76

logP 2.6412

PSA 61.02

MR 89.2294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.60722

PM7_Total_Energy_ev -3274.47181

PM7_Electronic_Energy_ev -24329.53756

PM7_Dipole_Debye 6.2921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 316.16

PM7_COSMO_Volue_cubic_ang 350.76

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 2.4641502946297043

OPENEYE_Name ~{N}-[3-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]acetamide

SMILES c1cc(nc2c1[nH]cc2C3=CCN(CC3)CC)NC(=O)C

Canonical_SMILES CCN1CCC(=CC1)c1c[nH]c2c1nc(cc2)NC(=O)C

InChI 1/C16H20N4O/c1-3-20-8-6-12(7-9-20)13-10-17-14-4-5-15(18-11(2)21)19-16(13)14/h4-6,10,17H,3,7-9H2,1-2H3,(H,18,19,21)/f/h18H

InChI_3D 1S/C16H20N4O/c1-3-20-8-6-12(7-9-20)13-10-17-14-4-5-15(18-11(2)21)19-16(13)14/h4-6,10,17H,3,7-9H2,1-2H3,(H,18,19,21)

AuxInfo 1/1/N:15,14,16,1,2,8,12,11,13,3,10,9,4,6,7,5,18,20,17,19,21/F:m/rA:41cCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;s4d8;;s8;s9;s12;s10;;s15;s5d7;s3s6;s11s13s16;s7s10;d10;s1;s2;s3;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;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;3.9815,-2.4746,0;3.0028,-2.2695,0;-.8639,-2.507,0;4.2921,-3.4306,0;2.3314,-3.0107,0;2.642,-3.9667,0;-1.7292,-3.0082,0;4.2419,-6.0836,0;3.9329,-5.1326,0;.868,-1.5037,0;2.6938,.311,0;3.6239,-4.1815,0;-.8653,-1.507,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.3156,-2.1026,0;4.7331,-3.195,0;4.6015,-3.8234,0;1.8897,-3.2449,0;2.0244,-2.616,0;2.6226,-4.4663,0;2.1467,-4.0353,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;4.7174,-5.9292,0;3.7663,-6.2381,0;4.3964,-6.5592,0;3.4574,-5.2871,0;4.4084,-4.9781,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL103058_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p0.sdf

Formula	C₁₆H₂₀N₄O
MW	284.36
InChIKey	CINLYSVVMFMYQH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
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	1.76
logP	2.6412
PSA	61.02
MR	89.2294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.60722
PM7_Total_Energy_ev	-3274.47181
PM7_Electronic_Energy_ev	-24329.53756
PM7_Dipole_Debye	6.2921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	316.16
PM7_COSMO_Volue_cubic_ang	350.76
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	2.4641502946297043
OPENEYE_Name	~{N}-[3-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-4-yl]-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]acetamide
SMILES	c1cc(nc2c1[nH]cc2C3=CCN(CC3)CC)NC(=O)C
Canonical_SMILES	CCN1CCC(=CC1)c1c[nH]c2c1nc(cc2)NC(=O)C
InChI	1/C16H20N4O/c1-3-20-8-6-12(7-9-20)13-10-17-14-4-5-15(18-11(2)21)19-16(13)14/h4-6,10,17H,3,7-9H2,1-2H3,(H,18,19,21)/f/h18H
InChI_3D	1S/C16H20N4O/c1-3-20-8-6-12(7-9-20)13-10-17-14-4-5-15(18-11(2)21)19-16(13)14/h4-6,10,17H,3,7-9H2,1-2H3,(H,18,19,21)
AuxInfo	1/1/N:15,14,16,1,2,8,12,11,13,3,10,9,4,6,7,5,18,20,17,19,21/F:m/rA:41cCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;s4d8;;s8;s9;s12;s10;;s15;s5d7;s3s6;s11s13s16;s7s10;d10;s1;s2;s3;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;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;3.9815,-2.4746,0;3.0028,-2.2695,0;-.8639,-2.507,0;4.2921,-3.4306,0;2.3314,-3.0107,0;2.642,-3.9667,0;-1.7292,-3.0082,0;4.2419,-6.0836,0;3.9329,-5.1326,0;.868,-1.5037,0;2.6938,.311,0;3.6239,-4.1815,0;-.8653,-1.507,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.3156,-2.1026,0;4.7331,-3.195,0;4.6015,-3.8234,0;1.8897,-3.2449,0;2.0244,-2.616,0;2.6226,-4.4663,0;2.1467,-4.0353,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;4.7174,-5.9292,0;3.7663,-6.2381,0;4.3964,-6.5592,0;3.4574,-5.2871,0;4.4084,-4.9781,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL103058_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p0.sdf