CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103589 (3698)

Formula C₁₄H₂₅N₃O₅

MW 315.37

InChIKey JMNSYQVLGRFSQE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.8704

PSA 107.97

MR 86.0419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.55675

PM7_Total_Energy_ev -4091.50979

PM7_Electronic_Energy_ev -31956.11656

PM7_Dipole_Debye 6.47706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 329

PM7_COSMO_Volue_cubic_ang 393.02

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.2212802790942603

OPENEYE_Name methyl (3~{S})-2-[(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]hexahydropyridazine-3-carboxylate

SMILES C(=O)(C1CCCNN1C(=O)C(CC(=O)NO)CC(C)C)OC

Canonical_SMILES ONC(=O)C[C@H](C(=O)N1NCCC[C@H]1C(=O)OC)CC(C)C

InChI 1/C14H25N3O5/c1-9(2)7-10(8-12(18)16-21)13(19)17-11(14(20)22-3)5-4-6-15-17/h9-11,15,21H,4-8H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H25N3O5/c1-9(2)7-10(8-12(18)16-21)13(19)17-11(14(20)22-3)5-4-6-15-17/h9-11,15,21H,4-8H2,1-3H3,(H,16,18)/t10-,11+/m1/s1

AuxInfo 1/1/N:8,9,10,4,5,6,12,11,14,13,7,3,2,1,15,17,16,20,19,18,21,22/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;;;;s3;;s2s11s12;s8s9s12;s6;s2s7s15;s3;d1;d2;d3;s17;s1s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s21;/rC:2.7198,.1727,0;3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;5.2529,1.8699,0;6.2557,2.867,0;3.019,-1.5333,0;2.2558,2.8786,0;4.2558,2.8728,0;3.2558,2.8757,0;5.2557,2.8699,0;.8674,1.5126,0;1.7348,1.0051,0;1.3941,4.3811,0;3.0627,1.1121,0;4.1174,1.3732,0;3.1261,4.3761,0;1.397,5.3811,0;3.3618,-.5939,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;4.7529,1.8714,0;5.7529,1.8685,0;5.2514,1.3699,0;6.2543,2.367,0;6.2572,3.367,0;6.7557,2.8656,0;3.4887,-1.7047,0;2.5493,-1.3618,0;2.8475,-2.003,0;2.2543,2.3786,0;1.7558,2.88,0;4.2543,2.3728,0;4.2572,3.3728,0;3.2572,3.3757,0;5.2572,3.3699,0;.8674,2.0126,0;.9603,4.1324,0;.9647,5.6323,0;

Duplicates CHEMBL103589

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103589.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103589.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103589.sdf

Formula	C₁₄H₂₅N₃O₅
MW	315.37
InChIKey	JMNSYQVLGRFSQE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.8704
PSA	107.97
MR	86.0419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.55675
PM7_Total_Energy_ev	-4091.50979
PM7_Electronic_Energy_ev	-31956.11656
PM7_Dipole_Debye	6.47706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	329
PM7_COSMO_Volue_cubic_ang	393.02
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.2212802790942603
OPENEYE_Name	methyl (3~{S})-2-[(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]hexahydropyridazine-3-carboxylate
SMILES	C(=O)(C1CCCNN1C(=O)C(CC(=O)NO)CC(C)C)OC
Canonical_SMILES	ONC(=O)C[C@H](C(=O)N1NCCC[C@H]1C(=O)OC)CC(C)C
InChI	1/C14H25N3O5/c1-9(2)7-10(8-12(18)16-21)13(19)17-11(14(20)22-3)5-4-6-15-17/h9-11,15,21H,4-8H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H25N3O5/c1-9(2)7-10(8-12(18)16-21)13(19)17-11(14(20)22-3)5-4-6-15-17/h9-11,15,21H,4-8H2,1-3H3,(H,16,18)/t10-,11+/m1/s1
AuxInfo	1/1/N:8,9,10,4,5,6,12,11,14,13,7,3,2,1,15,17,16,20,19,18,21,22/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;;;;s3;;s2s11s12;s8s9s12;s6;s2s7s15;s3;d1;d2;d3;s17;s1s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s21;/rC:2.7198,.1727,0;3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;5.2529,1.8699,0;6.2557,2.867,0;3.019,-1.5333,0;2.2558,2.8786,0;4.2558,2.8728,0;3.2558,2.8757,0;5.2557,2.8699,0;.8674,1.5126,0;1.7348,1.0051,0;1.3941,4.3811,0;3.0627,1.1121,0;4.1174,1.3732,0;3.1261,4.3761,0;1.397,5.3811,0;3.3618,-.5939,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;4.7529,1.8714,0;5.7529,1.8685,0;5.2514,1.3699,0;6.2543,2.367,0;6.2572,3.367,0;6.7557,2.8656,0;3.4887,-1.7047,0;2.5493,-1.3618,0;2.8475,-2.003,0;2.2543,2.3786,0;1.7558,2.88,0;4.2543,2.3728,0;4.2572,3.3728,0;3.2572,3.3757,0;5.2572,3.3699,0;.8674,2.0126,0;.9603,4.1324,0;.9647,5.6323,0;
Duplicates	CHEMBL103589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103589.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103589.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103589.sdf