CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109924 (10701)

Formula C₂₁H₃₃N₅O₆

MW 451.52

InChIKey UWYGRWRWWBGBFH-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.39

logP 2.139

PSA 152.17

MR 115.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.65574

PM7_Total_Energy_ev -5726.67563

PM7_Electronic_Energy_ev -51061.31546

PM7_Dipole_Debye 6.73754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 473.18

PM7_COSMO_Volue_cubic_ang 571.89

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.2557662133891214

OPENEYE_Name ~{N}2,~{N}6-bis[5-[acetyl(hydroxy)amino]pentyl]pyridine-2,6-dicarboxamide

SMILES c1cc(nc(c1)C(=O)NCCCCCN(C(=O)C)O)C(=O)NCCCCCN(C(=O)C)O

Canonical_SMILES ON(C(=O)C)CCCCCNC(=O)c1cccc(n1)C(=O)NCCCCCN(C(=O)C)O

InChI 1/C21H33N5O6/c1-16(27)25(31)14-7-3-5-12-22-20(29)18-10-9-11-19(24-18)21(30)23-13-6-4-8-15-26(32)17(2)28/h9-11,31-32H,3-8,12-15H2,1-2H3,(H,22,29)(H,23,30)/f/h22-23H

InChI_3D 1S/C21H33N5O6/c1-16(27)25(31)14-7-3-5-12-22-20(29)18-10-9-11-19(24-18)21(30)23-13-6-4-8-15-26(32)17(2)28/h9-11,31-32H,3-8,12-15H2,1-2H3,(H,22,29)(H,23,30)

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,2,3,18,19,20,21,8,9,4,5,6,7,23,24,22,25,26,29,30,27,28,31,32/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;;;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;d4s5;s6s18;s7s19;s8s20;s9s21;d6;d7;d8;d9;s25;s26;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;-7.8075,5.4822,0;7.8075,5.4822,0;-6.9429,5.9848,0;6.9429,5.9848,0;-5.202,2.9899,0;5.202,2.9899,0;-4.3345,2.4925,0;4.3345,2.4925,0;-6.0695,3.4874,0;6.0695,3.4874,0;-3.467,1.995,0;3.467,1.995,0;-6.937,3.9848,0;6.937,3.9848,0;0,2.0104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-7.8045,4.4822,0;7.8045,4.4822,0;-1.7379,3.0001,0;1.7379,3.0001,0;-8.675,5.9797,0;8.675,5.9797,0;-8.6691,3.9797,0;8.6691,3.9797,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1942,6.4171,0;-6.6917,5.5525,0;-6.5107,6.2361,0;7.1942,6.4171,0;6.6917,5.5525,0;6.5107,6.2361,0;-5.4508,2.5562,0;-4.9533,3.4237,0;5.4508,2.5562,0;4.9533,3.4237,0;-4.0858,2.9262,0;-4.5833,2.0587,0;4.0858,2.9262,0;4.5833,2.0587,0;-6.3183,3.0536,0;-5.8208,3.9211,0;6.3183,3.0536,0;5.8208,3.9211,0;-3.2183,2.4288,0;-3.7158,1.5613,0;3.2183,2.4288,0;3.7158,1.5613,0;-7.1857,3.5511,0;-6.6883,4.4186,0;7.1857,3.5511,0;6.6883,4.4186,0;-2.5981,.9976,0;2.5981,.9976,0;-8.6676,3.4797,0;8.6676,3.4797,0;

Duplicates CHEMBL109924

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109924.sdf

Formula	C₂₁H₃₃N₅O₆
MW	451.52
InChIKey	UWYGRWRWWBGBFH-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.39
logP	2.139
PSA	152.17
MR	115.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.65574
PM7_Total_Energy_ev	-5726.67563
PM7_Electronic_Energy_ev	-51061.31546
PM7_Dipole_Debye	6.73754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	473.18
PM7_COSMO_Volue_cubic_ang	571.89
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.2557662133891214
OPENEYE_Name	~{N}2,~{N}6-bis[5-[acetyl(hydroxy)amino]pentyl]pyridine-2,6-dicarboxamide
SMILES	c1cc(nc(c1)C(=O)NCCCCCN(C(=O)C)O)C(=O)NCCCCCN(C(=O)C)O
Canonical_SMILES	ON(C(=O)C)CCCCCNC(=O)c1cccc(n1)C(=O)NCCCCCN(C(=O)C)O
InChI	1/C21H33N5O6/c1-16(27)25(31)14-7-3-5-12-22-20(29)18-10-9-11-19(24-18)21(30)23-13-6-4-8-15-26(32)17(2)28/h9-11,31-32H,3-8,12-15H2,1-2H3,(H,22,29)(H,23,30)/f/h22-23H
InChI_3D	1S/C21H33N5O6/c1-16(27)25(31)14-7-3-5-12-22-20(29)18-10-9-11-19(24-18)21(30)23-13-6-4-8-15-26(32)17(2)28/h9-11,31-32H,3-8,12-15H2,1-2H3,(H,22,29)(H,23,30)
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,2,3,18,19,20,21,8,9,4,5,6,7,23,24,22,25,26,29,30,27,28,31,32/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;;;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;d4s5;s6s18;s7s19;s8s20;s9s21;d6;d7;d8;d9;s25;s26;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;-7.8075,5.4822,0;7.8075,5.4822,0;-6.9429,5.9848,0;6.9429,5.9848,0;-5.202,2.9899,0;5.202,2.9899,0;-4.3345,2.4925,0;4.3345,2.4925,0;-6.0695,3.4874,0;6.0695,3.4874,0;-3.467,1.995,0;3.467,1.995,0;-6.937,3.9848,0;6.937,3.9848,0;0,2.0104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-7.8045,4.4822,0;7.8045,4.4822,0;-1.7379,3.0001,0;1.7379,3.0001,0;-8.675,5.9797,0;8.675,5.9797,0;-8.6691,3.9797,0;8.6691,3.9797,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1942,6.4171,0;-6.6917,5.5525,0;-6.5107,6.2361,0;7.1942,6.4171,0;6.6917,5.5525,0;6.5107,6.2361,0;-5.4508,2.5562,0;-4.9533,3.4237,0;5.4508,2.5562,0;4.9533,3.4237,0;-4.0858,2.9262,0;-4.5833,2.0587,0;4.0858,2.9262,0;4.5833,2.0587,0;-6.3183,3.0536,0;-5.8208,3.9211,0;6.3183,3.0536,0;5.8208,3.9211,0;-3.2183,2.4288,0;-3.7158,1.5613,0;3.2183,2.4288,0;3.7158,1.5613,0;-7.1857,3.5511,0;-6.6883,4.4186,0;7.1857,3.5511,0;6.6883,4.4186,0;-2.5981,.9976,0;2.5981,.9976,0;-8.6676,3.4797,0;8.6676,3.4797,0;
Duplicates	CHEMBL109924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109924.sdf