CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103058_p7 (3164)

Formula C₁₆H₂₁N₄O

MW 285.37

InChIKey CINLYSVVMFMYQH-OYOOQPTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

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 1.76

logP 2.8554

PSA 62.22

MR 90.1921

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.86418

PM7_Total_Energy_ev -3282.43706

PM7_Electronic_Energy_ev -24858.54142

PM7_Dipole_Debye 7.83872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.232

PM7_LUMO_Energy_ev -3.261

PM7_COSMO_Area_square_ang 316.55

PM7_COSMO_Volue_cubic_ang 353.91

PM7_Electron_Affinity_ev 3.261

PM7_Ionization_Energy_ev 11.232

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -7.2465

PM7_Electronigativity_ev 7.2465

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 6.587851242002258

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

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

Canonical_SMILES CC[N@@H+]1CCC(=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)/p+1/fC16H21N4O/h18,20H/q+1

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)/p+1

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:42cCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/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;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;2.3314,-3.0107,0;3.0028,-2.2695,0;-.8639,-2.507,0;2.642,-3.9667,0;3.9815,-2.4746,0;4.2921,-3.4306,0;-1.7292,-3.0082,0;2.5886,-6.7292,0;2.9651,-5.8028,0;.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;1.8425,-2.906,0;2.1467,-4.0353,0;2.6226,-4.4663,0;4.4766,-2.4046,0;3.998,-1.9749,0;4.6015,-3.8234,0;4.7331,-3.195,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;3.0518,-6.9174,0;2.1254,-6.5409,0;2.4004,-7.1924,0;3.4283,-5.991,0;2.5019,-5.6145,0;2.8483,.7865,0;-1.2987,-1.2576,0;4.0485,-4.4457,0;

Duplicates CHEMBL103058_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p7.sdf

Formula	C₁₆H₂₁N₄O
MW	285.37
InChIKey	CINLYSVVMFMYQH-OYOOQPTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
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	1.76
logP	2.8554
PSA	62.22
MR	90.1921
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.86418
PM7_Total_Energy_ev	-3282.43706
PM7_Electronic_Energy_ev	-24858.54142
PM7_Dipole_Debye	7.83872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.232
PM7_LUMO_Energy_ev	-3.261
PM7_COSMO_Area_square_ang	316.55
PM7_COSMO_Volue_cubic_ang	353.91
PM7_Electron_Affinity_ev	3.261
PM7_Ionization_Energy_ev	11.232
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-7.2465
PM7_Electronigativity_ev	7.2465
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	6.587851242002258
OPENEYE_Name	~{N}-[3-[(1~{R})-1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]acetamide
SMILES	c1cc(nc2c1[nH]cc2C3=CC[NH+](CC3)CC)NC(=O)C
Canonical_SMILES	CC[N@@H+]1CCC(=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)/p+1/fC16H21N4O/h18,20H/q+1
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)/p+1
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:42cCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/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;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;2.3314,-3.0107,0;3.0028,-2.2695,0;-.8639,-2.507,0;2.642,-3.9667,0;3.9815,-2.4746,0;4.2921,-3.4306,0;-1.7292,-3.0082,0;2.5886,-6.7292,0;2.9651,-5.8028,0;.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;1.8425,-2.906,0;2.1467,-4.0353,0;2.6226,-4.4663,0;4.4766,-2.4046,0;3.998,-1.9749,0;4.6015,-3.8234,0;4.7331,-3.195,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;3.0518,-6.9174,0;2.1254,-6.5409,0;2.4004,-7.1924,0;3.4283,-5.991,0;2.5019,-5.6145,0;2.8483,.7865,0;-1.2987,-1.2576,0;4.0485,-4.4457,0;
Duplicates	CHEMBL103058_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103058_p7.sdf