CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195217 (108387)

Formula C₁₁H₂₁N₃O₆

MW 291.3

InChIKey UEOKMWPWXSDMDH-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.36

logP -2.4551

PSA 170.42

MR 70.2903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.97247

PM7_Total_Energy_ev -3963.06889

PM7_Electronic_Energy_ev -26002.79858

PM7_Dipole_Debye 10.06641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 315.31

PM7_COSMO_Volue_cubic_ang 345.57

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.9292088487446417

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]-hydroxy-amino]hexanoate

SMILES C(=O)(C(CCC(=O)[O-])[NH3+])N(CCCCC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N(CCCC[C@@H](C(=O)O)[NH3+])O)[NH3+]

InChI 1/C11H21N3O6/c12-7(4-5-9(15)16)10(17)14(20)6-2-1-3-8(13)11(18)19/h7-8,20H,1-6,12-13H2,(H,15,16)(H,18,19)/f/h12-13H

InChI_3D 1S/C11H21N3O6/c12-7(4-5-9(15)16)10(17)14(20)6-2-1-3-8(13)11(18)19/h7-8,20H,1-6,12-13H2,(H,15,16)(H,18,19)/p+2/t7-,8-/m0/s1

AuxInfo 1/1/N:6,7,8,5,4,9,10,11,2,1,3,13,14,12,15,18,17,16,19,20/E:(15,16)(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s6;s6;s7;s1s5;s3s8;s1s9;s10;s11;s2;s3;d1;d2;d3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s20;/rC:;2.0981,-2.366,0;1.134,5.6962,0;1.2321,-1.866,0;.366,-1.366,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;-1.366,-.366,0;2.5,6.0622,0;2.9641,-1.866,0;1.134,6.6962,0;1,0,0;2.0981,-3.366,0;.2679,5.1962,0;-1.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-.433,1.9821,0;.433,1.4821,0;-.75,-1.299,0;2.433,4.9462,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;2.933,5.8122,0;2.067,6.3122,0;2.75,6.4952,0;-1.75,1.299,0;

Duplicates ChEBI195217

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195217.sdf

Formula	C₁₁H₂₁N₃O₆
MW	291.3
InChIKey	UEOKMWPWXSDMDH-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.36
logP	-2.4551
PSA	170.42
MR	70.2903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.97247
PM7_Total_Energy_ev	-3963.06889
PM7_Electronic_Energy_ev	-26002.79858
PM7_Dipole_Debye	10.06641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	315.31
PM7_COSMO_Volue_cubic_ang	345.57
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.9292088487446417
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]-hydroxy-amino]hexanoate
SMILES	C(=O)(C(CCC(=O)[O-])[NH3+])N(CCCCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N(CCCC[C@@H](C(=O)O)[NH3+])O)[NH3+]
InChI	1/C11H21N3O6/c12-7(4-5-9(15)16)10(17)14(20)6-2-1-3-8(13)11(18)19/h7-8,20H,1-6,12-13H2,(H,15,16)(H,18,19)/f/h12-13H
InChI_3D	1S/C11H21N3O6/c12-7(4-5-9(15)16)10(17)14(20)6-2-1-3-8(13)11(18)19/h7-8,20H,1-6,12-13H2,(H,15,16)(H,18,19)/p+2/t7-,8-/m0/s1
AuxInfo	1/1/N:6,7,8,5,4,9,10,11,2,1,3,13,14,12,15,18,17,16,19,20/E:(15,16)(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s6;s6;s7;s1s5;s3s8;s1s9;s10;s11;s2;s3;d1;d2;d3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s20;/rC:;2.0981,-2.366,0;1.134,5.6962,0;1.2321,-1.866,0;.366,-1.366,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;-1.366,-.366,0;2.5,6.0622,0;2.9641,-1.866,0;1.134,6.6962,0;1,0,0;2.0981,-3.366,0;.2679,5.1962,0;-1.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-.433,1.9821,0;.433,1.4821,0;-.75,-1.299,0;2.433,4.9462,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;2.933,5.8122,0;2.067,6.3122,0;2.75,6.4952,0;-1.75,1.299,0;
Duplicates	ChEBI195217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195217.sdf