CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107926_p7 (8486)

Formula C₁₁H₂₂N₃O₄

MW 260.31

InChIKey UZQQSSXSYSWTCT-FYQBPRKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.2037

PSA 114.35

MR 66.3723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.44156

PM7_Total_Energy_ev -3381.35649

PM7_Electronic_Energy_ev -23615.8855

PM7_Dipole_Debye 14.69509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.033

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 289.65

PM7_COSMO_Volue_cubic_ang 330.26

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 13.033

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -8.366

PM7_Electronigativity_ev 8.366

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 7.498388257981572

OPENEYE_Name [(1~{S})-2-[[(2~{R})-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanoyl]amino]-1-methyl-2-oxo-ethyl]ammonium

SMILES C(=O)N(CC(C(=O)NC(=O)C(C)[NH3+])CC(C)C)O

Canonical_SMILES O=CN(C[C@H](C(=O)NC(=O)[C@@H]([NH3+])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)/p+1/fC11H22N3O4/h12-13H/q+1

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)/p+1/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:40cCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-2.5,-1.866,0;-3.366,-3.366,0;-4.7321,-3,0;-3.5,1.134,0;-1.5,1.134,0;-2.5,.134,0;-1.5,-.866,0;-2.5,-.866,0;-4.2321,-3.866,0;-2.5,1.134,0;-3.7321,-4.7321,0;-3.366,-2.366,0;-.5,-.866,0;1,0,0;-1.634,-2.366,0;-2.5,-3.866,0;0,-1.7321,0;-.25,.433,0;-4.299,-2.75,0;-5.1651,-3.25,0;-4.9821,-2.567,0;-3.5,.634,0;-3.5,1.634,0;-4,1.134,0;-1.5,1.634,0;-1.5,.634,0;-1,1.134,0;-2,.134,0;-3,.134,0;-1.5,-1.366,0;-1.5,-.366,0;-3,-.866,0;-4.6651,-4.116,0;-2.5,1.634,0;-4.1651,-4.9821,0;-3.4821,-5.1651,0;-3.799,-2.116,0;-.25,-2.1651,0;-3.299,-4.4821,0;

Duplicates CHEMBL107926_p7;CHEMBL320723_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p7.sdf

Formula	C₁₁H₂₂N₃O₄
MW	260.31
InChIKey	UZQQSSXSYSWTCT-FYQBPRKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.2037
PSA	114.35
MR	66.3723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.44156
PM7_Total_Energy_ev	-3381.35649
PM7_Electronic_Energy_ev	-23615.8855
PM7_Dipole_Debye	14.69509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.033
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	289.65
PM7_COSMO_Volue_cubic_ang	330.26
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	13.033
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-8.366
PM7_Electronigativity_ev	8.366
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	7.498388257981572
OPENEYE_Name	[(1~{S})-2-[[(2~{R})-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanoyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	C(=O)N(CC(C(=O)NC(=O)C(C)[NH3+])CC(C)C)O
Canonical_SMILES	O=CN(C[C@H](C(=O)NC(=O)[C@@H]([NH3+])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)/p+1/fC11H22N3O4/h12-13H/q+1
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)/p+1/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:40cCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-2.5,-1.866,0;-3.366,-3.366,0;-4.7321,-3,0;-3.5,1.134,0;-1.5,1.134,0;-2.5,.134,0;-1.5,-.866,0;-2.5,-.866,0;-4.2321,-3.866,0;-2.5,1.134,0;-3.7321,-4.7321,0;-3.366,-2.366,0;-.5,-.866,0;1,0,0;-1.634,-2.366,0;-2.5,-3.866,0;0,-1.7321,0;-.25,.433,0;-4.299,-2.75,0;-5.1651,-3.25,0;-4.9821,-2.567,0;-3.5,.634,0;-3.5,1.634,0;-4,1.134,0;-1.5,1.634,0;-1.5,.634,0;-1,1.134,0;-2,.134,0;-3,.134,0;-1.5,-1.366,0;-1.5,-.366,0;-3,-.866,0;-4.6651,-4.116,0;-2.5,1.634,0;-4.1651,-4.9821,0;-3.4821,-5.1651,0;-3.799,-2.116,0;-.25,-2.1651,0;-3.299,-4.4821,0;
Duplicates	CHEMBL107926_p7;CHEMBL320723_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107926_p7.sdf