CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107926_p0 (8485)

Formula C₁₁H₂₁N₃O₄

MW 259.3

InChIKey UZQQSSXSYSWTCT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 1.2134

PSA 112.73

MR 65.1146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.62998

PM7_Total_Energy_ev -3374.02516

PM7_Electronic_Energy_ev -23282.40873

PM7_Dipole_Debye 7.58262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 290.83

PM7_COSMO_Volue_cubic_ang 330.72

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.898605827556326

OPENEYE_Name (2~{R})-~{N}-[(2~{S})-2-aminopropanoyl]-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanamide

SMILES C(=O)N(CC(C(=O)NC(=O)C(C)N)CC(C)C)O

Canonical_SMILES O=CN(C[C@H](C(=O)NC(=O)[C@@H](N)C)CC(C)C)O

InChI 1/C11H21N3O4/c1-7(2)4-9(5-14(18)6-15)11(17)13-10(16)8(3)12/h6-9,18H,4-5,12H2,1-3H3,(H,13,16,17)/f/h13H

InChI_3D 1S/C11H21N3O4/c1-7(2)4-9(5-14(18)6-15)11(17)13-10(16)8(3)12/h6-9,18H,4-5,12H2,1-3H3,(H,13,16,17)/t8-,9+/m0/s1

AuxInfo 1/1/N:5,6,4,7,8,1,11,10,9,3,2,12,13,14,15,17,16,18/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s3s4;s5s6s7;s10;s2s3;s1s8;d1;d2;d3;s14;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s18;/rC:;-2.5,.134,0;-3.366,1.634,0;-5.0981,2.634,0;-4.5,-1.866,0;-5.5,-.866,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-4.2321,2.134,0;-4.5,-.866,0;-3.7321,3,0;-3.366,.634,0;-.5,-.866,0;1,0,0;-1.634,.634,0;-2.5,2.134,0;0,-1.7321,0;-.25,.433,0;-5.3481,2.201,0;-5.5311,2.884,0;-4.8481,3.067,0;-4,-1.866,0;-5,-1.866,0;-4.5,-2.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6,-.866,0;-3.5,-1.366,0;-3.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-4.4821,1.701,0;-4.5,-.366,0;-3.2321,3,0;-3.9821,3.433,0;-3.799,.384,0;-.25,-2.1651,0;

Duplicates CHEMBL107926_p0;CHEMBL320723_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p0.sdf

Formula	C₁₁H₂₁N₃O₄
MW	259.3
InChIKey	UZQQSSXSYSWTCT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	1.2134
PSA	112.73
MR	65.1146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.62998
PM7_Total_Energy_ev	-3374.02516
PM7_Electronic_Energy_ev	-23282.40873
PM7_Dipole_Debye	7.58262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	290.83
PM7_COSMO_Volue_cubic_ang	330.72
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.898605827556326
OPENEYE_Name	(2~{R})-~{N}-[(2~{S})-2-aminopropanoyl]-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanamide
SMILES	C(=O)N(CC(C(=O)NC(=O)C(C)N)CC(C)C)O
Canonical_SMILES	O=CN(C[C@H](C(=O)NC(=O)[C@@H](N)C)CC(C)C)O
InChI	1/C11H21N3O4/c1-7(2)4-9(5-14(18)6-15)11(17)13-10(16)8(3)12/h6-9,18H,4-5,12H2,1-3H3,(H,13,16,17)/f/h13H
InChI_3D	1S/C11H21N3O4/c1-7(2)4-9(5-14(18)6-15)11(17)13-10(16)8(3)12/h6-9,18H,4-5,12H2,1-3H3,(H,13,16,17)/t8-,9+/m0/s1
AuxInfo	1/1/N:5,6,4,7,8,1,11,10,9,3,2,12,13,14,15,17,16,18/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s3s4;s5s6s7;s10;s2s3;s1s8;d1;d2;d3;s14;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s18;/rC:;-2.5,.134,0;-3.366,1.634,0;-5.0981,2.634,0;-4.5,-1.866,0;-5.5,-.866,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-4.2321,2.134,0;-4.5,-.866,0;-3.7321,3,0;-3.366,.634,0;-.5,-.866,0;1,0,0;-1.634,.634,0;-2.5,2.134,0;0,-1.7321,0;-.25,.433,0;-5.3481,2.201,0;-5.5311,2.884,0;-4.8481,3.067,0;-4,-1.866,0;-5,-1.866,0;-4.5,-2.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6,-.866,0;-3.5,-1.366,0;-3.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-4.4821,1.701,0;-4.5,-.366,0;-3.2321,3,0;-3.9821,3.433,0;-3.799,.384,0;-.25,-2.1651,0;
Duplicates	CHEMBL107926_p0;CHEMBL320723_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p0.sdf