CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16160_p0 (5431)

Formula C₈H₁₃NO₆

MW 219.19

InChIKey GNISQJGXJIDKDJ-XIMAAISONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.82

logP -0.1033

PSA 126.92

MR 48.106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.57335

PM7_Total_Energy_ev -3117.37452

PM7_Electronic_Energy_ev -16490.04604

PM7_Dipole_Debye 1.7004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.587

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 247.15

PM7_COSMO_Volue_cubic_ang 251.89

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 10.587

PM7_Energy_Gap_ev 10.778

PM7_Global_Hardness_ev 5.389

PM7_Global_Softness_ev 0.18556318426424198

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.34725

PM7_Electrophilicity_ev 2.506884765262572

OPENEYE_Name (2~{S})-2-amino-4-(3-carboxypropanoyloxy)butanoic acid

SMILES C(=O)(CCC(=O)OCCC(C(=O)O)N)O

Canonical_SMILES O=C(CCC(=O)O)OCC[C@@H](C(=O)O)N

InChI 1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/f/h10,13H

InChI_3D 1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,9,10,13,11,12,14,15/E:(10,11)(13,14)/F:4,5,6,7,8,1,2,3,9,13,10,11,14,12,15/rA:28cCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s3s6;s8;d1;d2;d3;s1;s3;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;/rC:;-1.5,-2.5981,0;-3.366,-5.5622,0;-.5,-.866,0;-1,-1.7321,0;-2,-5.1962,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-3,-6.9282,0;1,0,0;-2.5,-2.5981,0;-3.366,-4.5622,0;-.5,.866,0;-4.2321,-6.0622,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.067,-6.3122,0;-2.75,-7.3612,0;-3.5,-6.9282,0;-.25,1.299,0;-4.6651,-5.8122,0;

Duplicates ChEBI16160_p0;ChEBI181442_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p0.sdf

Formula	C₈H₁₃NO₆
MW	219.19
InChIKey	GNISQJGXJIDKDJ-XIMAAISONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.82
logP	-0.1033
PSA	126.92
MR	48.106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.57335
PM7_Total_Energy_ev	-3117.37452
PM7_Electronic_Energy_ev	-16490.04604
PM7_Dipole_Debye	1.7004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.587
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	247.15
PM7_COSMO_Volue_cubic_ang	251.89
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	10.587
PM7_Energy_Gap_ev	10.778
PM7_Global_Hardness_ev	5.389
PM7_Global_Softness_ev	0.18556318426424198
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.34725
PM7_Electrophilicity_ev	2.506884765262572
OPENEYE_Name	(2~{S})-2-amino-4-(3-carboxypropanoyloxy)butanoic acid
SMILES	C(=O)(CCC(=O)OCCC(C(=O)O)N)O
Canonical_SMILES	O=C(CCC(=O)O)OCC[C@@H](C(=O)O)N
InChI	1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/f/h10,13H
InChI_3D	1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,9,10,13,11,12,14,15/E:(10,11)(13,14)/F:4,5,6,7,8,1,2,3,9,13,10,11,14,12,15/rA:28cCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s3s6;s8;d1;d2;d3;s1;s3;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;/rC:;-1.5,-2.5981,0;-3.366,-5.5622,0;-.5,-.866,0;-1,-1.7321,0;-2,-5.1962,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-3,-6.9282,0;1,0,0;-2.5,-2.5981,0;-3.366,-4.5622,0;-.5,.866,0;-4.2321,-6.0622,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.067,-6.3122,0;-2.75,-7.3612,0;-3.5,-6.9282,0;-.25,1.299,0;-4.6651,-5.8122,0;
Duplicates	ChEBI16160_p0;ChEBI181442_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p0.sdf