CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16316_p0 (5552)

Formula C₄H₈N₂O₄

MW 148.12

InChIKey GBEKONQCRZCCRM-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -0.615

PSA 112.65

MR 29.5524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.08235

PM7_Total_Energy_ev -2152.20726

PM7_Electronic_Energy_ev -9746.15139

PM7_Dipole_Debye 4.41566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 164.77

PM7_COSMO_Volue_cubic_ang 161.45

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 2.4102801890734358

OPENEYE_Name (3~{S})-3-amino-4-(hydroxyamino)-4-oxo-butanoic acid

SMILES C(=O)(C(CC(=O)O)N)NO

Canonical_SMILES ONC(=O)[C@H](CC(=O)O)N

InChI 1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/f/h6-7H

InChI_3D 1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:3,4,2,1,5,6,8,9,7,10/E:(7,8)/F:3,4,2,1,5,6,9,8,7,10/rA:18cCCCCNNOOOOHHHHHHHH/rB:;s2;s1s3;s4;s1;d1;d2;s2;s6;s3;s3;s4;s5;s5;s6;s9;s10;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;0,1.7321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-1.25,-3.8971,0;-.25,2.1651,0;

Duplicates ChEBI16316_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p0.sdf

Formula	C₄H₈N₂O₄
MW	148.12
InChIKey	GBEKONQCRZCCRM-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-0.615
PSA	112.65
MR	29.5524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.08235
PM7_Total_Energy_ev	-2152.20726
PM7_Electronic_Energy_ev	-9746.15139
PM7_Dipole_Debye	4.41566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	164.77
PM7_COSMO_Volue_cubic_ang	161.45
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	2.4102801890734358
OPENEYE_Name	(3~{S})-3-amino-4-(hydroxyamino)-4-oxo-butanoic acid
SMILES	C(=O)(C(CC(=O)O)N)NO
Canonical_SMILES	ONC(=O)[C@H](CC(=O)O)N
InChI	1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/f/h6-7H
InChI_3D	1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,5,6,8,9,7,10/E:(7,8)/F:3,4,2,1,5,6,9,8,7,10/rA:18cCCCCNNOOOOHHHHHHHH/rB:;s2;s1s3;s4;s1;d1;d2;s2;s6;s3;s3;s4;s5;s5;s6;s9;s10;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;0,1.7321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-1.25,-3.8971,0;-.25,2.1651,0;
Duplicates	ChEBI16316_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p0.sdf