CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16399_p0 (5617)

Formula C₅H₈N₂O₅

MW 176.13

InChIKey NEEQFPMRODQIKX-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.61

logP -1.3097

PSA 129.72

MR 35.4017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.72675

PM7_Total_Energy_ev -2571.45632

PM7_Electronic_Energy_ev -12265.88849

PM7_Dipole_Debye 2.60339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.412

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 190.49

PM7_COSMO_Volue_cubic_ang 192.87

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 10.412

PM7_Energy_Gap_ev 9.597

PM7_Global_Hardness_ev 4.7985

PM7_Global_Softness_ev 0.2083984578514119

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -1.199625

PM7_Electrophilicity_ev 3.283461732833177

OPENEYE_Name (2~{S})-2-amino-3-(oxaloamino)propanoic acid

SMILES C(=O)(C(=O)O)NCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CNC(=O)C(=O)O

InChI 1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,3,2,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:4,5,1,3,2,6,7,8,12,10,11,9/rA:20cCCCCCNNOOOOOHHHHHHHH/rB:s1;;;s3s4;s5;s1s4;d1;d2;d3;s2;s3;s4;s4;s5;s6;s6;s7;s11;s12;/rC:;-.5,-.866,0;-.366,3.0981,0;0,1.7321,0;.5,2.5981,0;1,3.4641,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.366,4.0981,0;0,-1.7321,0;-1.2321,2.5981,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1,.866,0;-.25,-2.1651,0;-1.6651,2.8481,0;

Duplicates ChEBI16399_p0;ChEBI173808_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p0.sdf

Formula	C₅H₈N₂O₅
MW	176.13
InChIKey	NEEQFPMRODQIKX-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.61
logP	-1.3097
PSA	129.72
MR	35.4017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.72675
PM7_Total_Energy_ev	-2571.45632
PM7_Electronic_Energy_ev	-12265.88849
PM7_Dipole_Debye	2.60339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.412
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	190.49
PM7_COSMO_Volue_cubic_ang	192.87
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	10.412
PM7_Energy_Gap_ev	9.597
PM7_Global_Hardness_ev	4.7985
PM7_Global_Softness_ev	0.2083984578514119
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-1.199625
PM7_Electrophilicity_ev	3.283461732833177
OPENEYE_Name	(2~{S})-2-amino-3-(oxaloamino)propanoic acid
SMILES	C(=O)(C(=O)O)NCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CNC(=O)C(=O)O
InChI	1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,3,2,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:4,5,1,3,2,6,7,8,12,10,11,9/rA:20cCCCCCNNOOOOOHHHHHHHH/rB:s1;;;s3s4;s5;s1s4;d1;d2;d3;s2;s3;s4;s4;s5;s6;s6;s7;s11;s12;/rC:;-.5,-.866,0;-.366,3.0981,0;0,1.7321,0;.5,2.5981,0;1,3.4641,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.366,4.0981,0;0,-1.7321,0;-1.2321,2.5981,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1,.866,0;-.25,-2.1651,0;-1.6651,2.8481,0;
Duplicates	ChEBI16399_p0;ChEBI173808_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16399_p0.sdf