CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186700 (2528573)

Formula C₂₀H₃₅N₃O₃

MW 365.51

InChIKey RKAIGHYWXYTFFA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.2064

PSA 73.34

MR 107.013

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.03559

PM7_Total_Energy_ev -4374.70398

PM7_Electronic_Energy_ev -32898.83277

PM7_Dipole_Debye 3.63686

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 464.95

PM7_COSMO_Volue_cubic_ang 493.26

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.7056451431328403

OPENEYE_Name ~{N}-(4,6-dimethoxypyrimidin-2-yl)tetradecanamide

SMILES c1c(nc(nc1OC)NC(=O)CCCCCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nc(OC)cc(n1)OC

InChI 1/C20H35N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(24)21-20-22-18(25-2)16-19(23-20)26-3/h16H,4-15H2,1-3H3,(H,21,22,23,24)/f/h21H

InChI_3D 1S/C20H35N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(24)21-20-22-18(25-2)16-19(23-20)26-3/h16H,4-15H2,1-3H3,(H,21,22,23,24)

AuxInfo 1/1/N:6,7,8,10,12,14,16,18,20,19,17,15,13,11,9,1,5,2,3,4,23,21,22,24,25,26/E:(2,3)(18,19)(22,23)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s2d4;d3s4;s4s5;d5;s2s7;s3s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;13.8822,8.97,0;-1.732,1.0001,0;1.7334,-1.9976,0;3.4726,3.0001,0;13.0148,8.4725,0;4.3401,3.4976,0;12.1473,7.975,0;5.2076,3.9951,0;11.2798,7.4775,0;6.075,4.4926,0;10.4124,6.98,0;6.9425,4.9901,0;9.5449,6.4826,0;7.81,5.4876,0;8.6774,5.9851,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;13.6335,9.4038,0;14.131,8.5363,0;14.316,9.2188,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;3.2239,3.4338,0;3.7214,2.5664,0;13.2635,8.0388,0;12.766,8.9063,0;4.0913,3.9313,0;4.5888,3.0638,0;12.396,7.5413,0;11.8985,8.4088,0;4.9588,4.4288,0;5.4563,3.5613,0;11.0311,7.9113,0;11.5286,7.0438,0;5.8263,4.9263,0;6.3238,4.0588,0;10.1636,7.4138,0;10.6611,6.5463,0;6.6937,5.4238,0;7.1912,4.5563,0;9.2961,6.9163,0;9.7936,6.0488,0;7.5612,5.9213,0;8.0587,5.0538,0;8.4287,6.4188,0;8.9262,5.5513,0;3.0346,1.2513,0;

Duplicates CHEMBL5186700

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186700.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186700.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186700.sdf

Formula	C₂₀H₃₅N₃O₃
MW	365.51
InChIKey	RKAIGHYWXYTFFA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.2064
PSA	73.34
MR	107.013
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.03559
PM7_Total_Energy_ev	-4374.70398
PM7_Electronic_Energy_ev	-32898.83277
PM7_Dipole_Debye	3.63686
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	464.95
PM7_COSMO_Volue_cubic_ang	493.26
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.7056451431328403
OPENEYE_Name	~{N}-(4,6-dimethoxypyrimidin-2-yl)tetradecanamide
SMILES	c1c(nc(nc1OC)NC(=O)CCCCCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(OC)cc(n1)OC
InChI	1/C20H35N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(24)21-20-22-18(25-2)16-19(23-20)26-3/h16H,4-15H2,1-3H3,(H,21,22,23,24)/f/h21H
InChI_3D	1S/C20H35N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(24)21-20-22-18(25-2)16-19(23-20)26-3/h16H,4-15H2,1-3H3,(H,21,22,23,24)
AuxInfo	1/1/N:6,7,8,10,12,14,16,18,20,19,17,15,13,11,9,1,5,2,3,4,23,21,22,24,25,26/E:(2,3)(18,19)(22,23)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s2d4;d3s4;s4s5;d5;s2s7;s3s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;13.8822,8.97,0;-1.732,1.0001,0;1.7334,-1.9976,0;3.4726,3.0001,0;13.0148,8.4725,0;4.3401,3.4976,0;12.1473,7.975,0;5.2076,3.9951,0;11.2798,7.4775,0;6.075,4.4926,0;10.4124,6.98,0;6.9425,4.9901,0;9.5449,6.4826,0;7.81,5.4876,0;8.6774,5.9851,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;13.6335,9.4038,0;14.131,8.5363,0;14.316,9.2188,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;3.2239,3.4338,0;3.7214,2.5664,0;13.2635,8.0388,0;12.766,8.9063,0;4.0913,3.9313,0;4.5888,3.0638,0;12.396,7.5413,0;11.8985,8.4088,0;4.9588,4.4288,0;5.4563,3.5613,0;11.0311,7.9113,0;11.5286,7.0438,0;5.8263,4.9263,0;6.3238,4.0588,0;10.1636,7.4138,0;10.6611,6.5463,0;6.6937,5.4238,0;7.1912,4.5563,0;9.2961,6.9163,0;9.7936,6.0488,0;7.5612,5.9213,0;8.0587,5.0538,0;8.4287,6.4188,0;8.9262,5.5513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5186700
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186700.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186700.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186700.sdf