CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184069_p0 (98808)

Formula C₉H₁₆N₂O₆

MW 248.24

InChIKey KXQRAPMNPUXYGT-JRXKBXGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.0366

PSA 138.95

MR 55.7147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.21237

PM7_Total_Energy_ev -3465.38705

PM7_Electronic_Energy_ev -21566.95965

PM7_Dipole_Debye 5.56226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 263.3

PM7_COSMO_Volue_cubic_ang 292.24

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 9.682

PM7_Global_Hardness_ev 4.841

PM7_Global_Softness_ev 0.2065688907250568

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.21025

PM7_Electrophilicity_ev 2.537889795496798

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]oxybutanedioic acid

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

Canonical_SMILES N[C@H](C(=O)NO[C@@H](C(=O)O)CC(=O)O)C(C)C

InChI 1/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/f/h11-12,15H

InChI_3D 1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1

AuxInfo 1/1/N:4,5,6,9,8,2,7,1,3,10,11,13,15,12,14,16,17/E:(1,2)(12,13)(15,16)/F:4,5,6,9,8,2,7,1,3,10,11,15,13,12,16,14,17/E:(1,2)/rA:33cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s2;s1;s3s6;s4s5s7;s7;s1;d1;d2;d3;s2;s3;s8s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s15;s16;/rC:;-3.7321,.7321,0;-2.5,2.5981,0;-.134,-2.2321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-.5,-.866,0;-2,1.7321,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-3.7321,-.2679,0;-3.5,2.5981,0;-4.5981,1.2321,0;-2,3.4641,0;-1.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.616,.799,0;-3.116,1.6651,0;-.067,-1.116,0;-1.567,1.9821,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;-5.0311,.9821,0;-2.25,3.8971,0;

Duplicates ChEBI184069_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p0.sdf

Formula	C₉H₁₆N₂O₆
MW	248.24
InChIKey	KXQRAPMNPUXYGT-JRXKBXGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.0366
PSA	138.95
MR	55.7147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.21237
PM7_Total_Energy_ev	-3465.38705
PM7_Electronic_Energy_ev	-21566.95965
PM7_Dipole_Debye	5.56226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	263.3
PM7_COSMO_Volue_cubic_ang	292.24
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	9.682
PM7_Global_Hardness_ev	4.841
PM7_Global_Softness_ev	0.2065688907250568
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.21025
PM7_Electrophilicity_ev	2.537889795496798
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]oxybutanedioic acid
SMILES	C(=O)(C(C(C)C)N)NOC(C(=O)O)CC(=O)O
Canonical_SMILES	N[C@H](C(=O)NO[C@@H](C(=O)O)CC(=O)O)C(C)C
InChI	1/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/f/h11-12,15H
InChI_3D	1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1
AuxInfo	1/1/N:4,5,6,9,8,2,7,1,3,10,11,13,15,12,14,16,17/E:(1,2)(12,13)(15,16)/F:4,5,6,9,8,2,7,1,3,10,11,15,13,12,16,14,17/E:(1,2)/rA:33cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s2;s1;s3s6;s4s5s7;s7;s1;d1;d2;d3;s2;s3;s8s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s15;s16;/rC:;-3.7321,.7321,0;-2.5,2.5981,0;-.134,-2.2321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-.5,-.866,0;-2,1.7321,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-3.7321,-.2679,0;-3.5,2.5981,0;-4.5981,1.2321,0;-2,3.4641,0;-1.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.616,.799,0;-3.116,1.6651,0;-.067,-1.116,0;-1.567,1.9821,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;-5.0311,.9821,0;-2.25,3.8971,0;
Duplicates	ChEBI184069_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p0.sdf