CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109728 (10469)

Formula C₁₇H₂₅N₅O₆

MW 395.41

InChIKey YZJPCSPULBYBTB-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 4

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 -1.59

logP 0.5786

PSA 152.17

MR 96.3364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.79648

PM7_Total_Energy_ev -5126.98672

PM7_Electronic_Energy_ev -42614.01932

PM7_Dipole_Debye 5.85569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 392.96

PM7_COSMO_Volue_cubic_ang 474.22

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 3.00820097137602

OPENEYE_Name ~{N}2,~{N}6-bis[3-[acetyl(hydroxy)amino]propyl]pyridine-2,6-dicarboxamide

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

Canonical_SMILES ON(C(=O)C)CCCNC(=O)c1cccc(n1)C(=O)NCCCN(C(=O)C)O

InChI 1/C17H25N5O6/c1-12(23)21(27)10-4-8-18-16(25)14-6-3-7-15(20-14)17(26)19-9-5-11-22(28)13(2)24/h3,6-7,27-28H,4-5,8-11H2,1-2H3,(H,18,25)(H,19,26)/f/h18-19H

InChI_3D 1S/C17H25N5O6/c1-12(23)21(27)10-4-8-18-16(25)14-6-3-7-15(20-14)17(26)19-9-5-11-22(28)13(2)24/h3,6-7,27-28H,4-5,8-11H2,1-2H3,(H,18,25)(H,19,26)

AuxInfo 1/1/N:10,11,1,12,13,2,3,14,15,16,17,8,9,4,5,6,7,19,20,18,21,22,25,26,23,24,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;;;s8;s9;;;s12;s13;s12;s13;d4s5;s6s14;s7s15;s8s16;s9s17;d6;d7;d8;d9;s21;s22;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s27;s28;/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;-6.0725,4.4874,0;6.0725,4.4874,0;-5.2079,4.9899,0;5.2079,4.9899,0;-4.3345,2.4925,0;4.3345,2.4925,0;-3.467,1.995,0;3.467,1.995,0;-5.202,2.9899,0;5.202,2.9899,0;0,2.0104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-6.0695,3.4874,0;6.0695,3.4874,0;-1.7379,3.0001,0;1.7379,3.0001,0;-6.94,4.9848,0;6.94,4.9848,0;-6.9341,2.9848,0;6.9341,2.9848,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4592,5.4222,0;-4.9567,4.5576,0;-4.7757,5.2412,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;-4.5833,2.0587,0;-4.0858,2.9262,0;4.5833,2.0587,0;4.0858,2.9262,0;-3.2183,2.4288,0;-3.7158,1.5613,0;3.2183,2.4288,0;3.7158,1.5613,0;-5.4508,2.5562,0;-4.9533,3.4237,0;5.4508,2.5562,0;4.9533,3.4237,0;-2.5981,.9976,0;2.5981,.9976,0;-6.9326,2.4848,0;6.9326,2.4848,0;

Duplicates CHEMBL109728

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109728.sdf

Formula	C₁₇H₂₅N₅O₆
MW	395.41
InChIKey	YZJPCSPULBYBTB-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	4
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	-1.59
logP	0.5786
PSA	152.17
MR	96.3364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.79648
PM7_Total_Energy_ev	-5126.98672
PM7_Electronic_Energy_ev	-42614.01932
PM7_Dipole_Debye	5.85569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	392.96
PM7_COSMO_Volue_cubic_ang	474.22
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	3.00820097137602
OPENEYE_Name	~{N}2,~{N}6-bis[3-[acetyl(hydroxy)amino]propyl]pyridine-2,6-dicarboxamide
SMILES	c1cc(nc(c1)C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O
Canonical_SMILES	ON(C(=O)C)CCCNC(=O)c1cccc(n1)C(=O)NCCCN(C(=O)C)O
InChI	1/C17H25N5O6/c1-12(23)21(27)10-4-8-18-16(25)14-6-3-7-15(20-14)17(26)19-9-5-11-22(28)13(2)24/h3,6-7,27-28H,4-5,8-11H2,1-2H3,(H,18,25)(H,19,26)/f/h18-19H
InChI_3D	1S/C17H25N5O6/c1-12(23)21(27)10-4-8-18-16(25)14-6-3-7-15(20-14)17(26)19-9-5-11-22(28)13(2)24/h3,6-7,27-28H,4-5,8-11H2,1-2H3,(H,18,25)(H,19,26)
AuxInfo	1/1/N:10,11,1,12,13,2,3,14,15,16,17,8,9,4,5,6,7,19,20,18,21,22,25,26,23,24,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;;;s8;s9;;;s12;s13;s12;s13;d4s5;s6s14;s7s15;s8s16;s9s17;d6;d7;d8;d9;s21;s22;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s27;s28;/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;-6.0725,4.4874,0;6.0725,4.4874,0;-5.2079,4.9899,0;5.2079,4.9899,0;-4.3345,2.4925,0;4.3345,2.4925,0;-3.467,1.995,0;3.467,1.995,0;-5.202,2.9899,0;5.202,2.9899,0;0,2.0104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-6.0695,3.4874,0;6.0695,3.4874,0;-1.7379,3.0001,0;1.7379,3.0001,0;-6.94,4.9848,0;6.94,4.9848,0;-6.9341,2.9848,0;6.9341,2.9848,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4592,5.4222,0;-4.9567,4.5576,0;-4.7757,5.2412,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;-4.5833,2.0587,0;-4.0858,2.9262,0;4.5833,2.0587,0;4.0858,2.9262,0;-3.2183,2.4288,0;-3.7158,1.5613,0;3.2183,2.4288,0;3.7158,1.5613,0;-5.4508,2.5562,0;-4.9533,3.4237,0;5.4508,2.5562,0;4.9533,3.4237,0;-2.5981,.9976,0;2.5981,.9976,0;-6.9326,2.4848,0;6.9326,2.4848,0;
Duplicates	CHEMBL109728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109728.sdf