CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195216 (108386)

Formula C₁₁H₂₁N₃O₆

MW 291.3

InChIKey FNEMTRZBNXYPGZ-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 6

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.16

logP -2.2342

PSA 168.21

MR 70.5515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.81728

PM7_Total_Energy_ev -3962.24701

PM7_Electronic_Energy_ev -28954.12771

PM7_Dipole_Debye 16.53617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.401

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 279.04

PM7_COSMO_Volue_cubic_ang 343.12

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 7.401

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -3.8695

PM7_Electronigativity_ev 3.8695

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 2.1199249964604276

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

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

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

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

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

AuxInfo 1/1/N:6,7,8,5,4,9,10,11,1,2,3,13,14,12,15,17,16,18,19,20/E:(15,16)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s8;s3s5;s9;s10;s11;s1;s2;d1;d2;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;1.2321,-9.5981,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;.2321,-7.5981,0;.2321,-6.5981,0;.2321,-8.5981,0;.2321,-5.5981,0;.2321,-9.5981,0;-1.5,-2.5981,0;.2321,-4.5981,0;.2321,-10.5981,0;-2,-3.4641,0;-.5,.866,0;1.7321,-10.4641,0;1,0,0;1.7321,-8.732,0;.2321,-2.5981,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2679,-7.5981,0;.7321,-7.5981,0;.7321,-6.5981,0;-.2679,-6.5981,0;-.2679,-8.5981,0;.7321,-8.5981,0;.7321,-5.5981,0;-.2679,-5.5981,0;-.2679,-9.5981,0;-1.933,-2.3481,0;.6651,-4.3481,0;.7321,-10.5981,0;-.2679,-10.5981,0;.2321,-11.0981,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI195216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195216.sdf

Formula	C₁₁H₂₁N₃O₆
MW	291.3
InChIKey	FNEMTRZBNXYPGZ-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	6
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.16
logP	-2.2342
PSA	168.21
MR	70.5515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.81728
PM7_Total_Energy_ev	-3962.24701
PM7_Electronic_Energy_ev	-28954.12771
PM7_Dipole_Debye	16.53617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.401
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	279.04
PM7_COSMO_Volue_cubic_ang	343.12
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	7.401
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-3.8695
PM7_Electronigativity_ev	3.8695
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	2.1199249964604276
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]oxyamino]hexanoate
SMILES	C(=O)(CCC(C(=O)ONCCCCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)ONCCCC[C@@H](C(=O)O)[NH3+])[NH3+]
InChI	1/C11H21N3O6/c12-7(10(17)18)3-1-2-6-14-20-11(19)8(13)4-5-9(15)16/h7-8,14H,1-6,12-13H2,(H,15,16)(H,17,18)/f/h12-13H
InChI_3D	1S/C11H21N3O6/c12-7(10(17)18)3-1-2-6-14-20-11(19)8(13)4-5-9(15)16/h7-8,14H,1-6,12-13H2,(H,15,16)(H,17,18)/p+2/t7-,8-/m0/s1
AuxInfo	1/1/N:6,7,8,5,4,9,10,11,1,2,3,13,14,12,15,17,16,18,19,20/E:(15,16)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s8;s3s5;s9;s10;s11;s1;s2;d1;d2;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;1.2321,-9.5981,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;.2321,-7.5981,0;.2321,-6.5981,0;.2321,-8.5981,0;.2321,-5.5981,0;.2321,-9.5981,0;-1.5,-2.5981,0;.2321,-4.5981,0;.2321,-10.5981,0;-2,-3.4641,0;-.5,.866,0;1.7321,-10.4641,0;1,0,0;1.7321,-8.732,0;.2321,-2.5981,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2679,-7.5981,0;.7321,-7.5981,0;.7321,-6.5981,0;-.2679,-6.5981,0;-.2679,-8.5981,0;.7321,-8.5981,0;.7321,-5.5981,0;-.2679,-5.5981,0;-.2679,-9.5981,0;-1.933,-2.3481,0;.6651,-4.3481,0;.7321,-10.5981,0;-.2679,-10.5981,0;.2321,-11.0981,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI195216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195216.sdf