CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189327 (2531392)

Formula C₂₀H₃₅N₃O

MW 333.52

InChIKey SGWWYMNTVOGQPX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 5.9694

PSA 54.88

MR 103.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.80832

PM7_Total_Energy_ev -3784.48108

PM7_Electronic_Energy_ev -27664.85138

PM7_Dipole_Debye 2.88919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 446.85

PM7_COSMO_Volue_cubic_ang 469.26

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.937972676860127

OPENEYE_Name ~{N}-pyrimidin-2-ylhexadecanamide

SMILES c1cnc(nc1)NC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)Nc1ncccn1

InChI 1/C20H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24)23-20-21-17-15-18-22-20/h15,17-18H,2-14,16H2,1H3,(H,21,22,23,24)/f/h23H

InChI_3D 1S/C20H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24)23-20-21-17-15-18-22-20/h15,17-18H,2-14,16H2,1H3,(H,21,22,23,24)

AuxInfo 1/1/N:6,8,10,12,14,16,18,20,19,17,15,13,11,9,1,7,2,3,5,4,21,22,23,24/E:(17,18)(21,22)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s2d4;d3s4;s4s5;d5;s1;s2;s3;s6;s6;s6;s7;s7;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;15.6172,9.965,0;3.4726,3.0001,0;14.7497,9.4675,0;4.3401,3.4976,0;13.8822,8.97,0;5.2076,3.9951,0;13.0148,8.4725,0;6.075,4.4926,0;12.1473,7.975,0;6.9425,4.9901,0;11.2798,7.4775,0;7.81,5.4876,0;10.4124,6.98,0;8.6774,5.9851,0;9.5449,6.4826,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;15.8659,9.5313,0;15.3684,10.3988,0;16.0509,10.2138,0;3.2239,3.4338,0;3.7214,2.5664,0;14.5009,9.9013,0;14.9984,9.0338,0;4.0913,3.9313,0;4.5888,3.0638,0;13.6335,9.4038,0;14.131,8.5363,0;4.9588,4.4288,0;5.4563,3.5613,0;12.766,8.9063,0;13.2635,8.0388,0;6.3238,4.0588,0;5.8263,4.9263,0;11.8985,8.4088,0;12.396,7.5413,0;7.1912,4.5563,0;6.6937,5.4238,0;11.0311,7.9113,0;11.5286,7.0438,0;8.0587,5.0538,0;7.5612,5.9213,0;10.1636,7.4138,0;10.6611,6.5463,0;8.9262,5.5513,0;8.4287,6.4188,0;9.2961,6.9163,0;9.7936,6.0488,0;3.0346,1.2513,0;

Duplicates CHEMBL5189327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189327.sdf

Formula	C₂₀H₃₅N₃O
MW	333.52
InChIKey	SGWWYMNTVOGQPX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	5.9694
PSA	54.88
MR	103.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.80832
PM7_Total_Energy_ev	-3784.48108
PM7_Electronic_Energy_ev	-27664.85138
PM7_Dipole_Debye	2.88919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	446.85
PM7_COSMO_Volue_cubic_ang	469.26
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.937972676860127
OPENEYE_Name	~{N}-pyrimidin-2-ylhexadecanamide
SMILES	c1cnc(nc1)NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)Nc1ncccn1
InChI	1/C20H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24)23-20-21-17-15-18-22-20/h15,17-18H,2-14,16H2,1H3,(H,21,22,23,24)/f/h23H
InChI_3D	1S/C20H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24)23-20-21-17-15-18-22-20/h15,17-18H,2-14,16H2,1H3,(H,21,22,23,24)
AuxInfo	1/1/N:6,8,10,12,14,16,18,20,19,17,15,13,11,9,1,7,2,3,5,4,21,22,23,24/E:(17,18)(21,22)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s2d4;d3s4;s4s5;d5;s1;s2;s3;s6;s6;s6;s7;s7;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;15.6172,9.965,0;3.4726,3.0001,0;14.7497,9.4675,0;4.3401,3.4976,0;13.8822,8.97,0;5.2076,3.9951,0;13.0148,8.4725,0;6.075,4.4926,0;12.1473,7.975,0;6.9425,4.9901,0;11.2798,7.4775,0;7.81,5.4876,0;10.4124,6.98,0;8.6774,5.9851,0;9.5449,6.4826,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;15.8659,9.5313,0;15.3684,10.3988,0;16.0509,10.2138,0;3.2239,3.4338,0;3.7214,2.5664,0;14.5009,9.9013,0;14.9984,9.0338,0;4.0913,3.9313,0;4.5888,3.0638,0;13.6335,9.4038,0;14.131,8.5363,0;4.9588,4.4288,0;5.4563,3.5613,0;12.766,8.9063,0;13.2635,8.0388,0;6.3238,4.0588,0;5.8263,4.9263,0;11.8985,8.4088,0;12.396,7.5413,0;7.1912,4.5563,0;6.6937,5.4238,0;11.0311,7.9113,0;11.5286,7.0438,0;8.0587,5.0538,0;7.5612,5.9213,0;10.1636,7.4138,0;10.6611,6.5463,0;8.9262,5.5513,0;8.4287,6.4188,0;9.2961,6.9163,0;9.7936,6.0488,0;3.0346,1.2513,0;
Duplicates	CHEMBL5189327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189327.sdf