CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16316_p7 (5553)

Formula C₄H₈N₂O₄

MW 148.12

InChIKey GBEKONQCRZCCRM-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.35

logP -2.0321

PSA 114.27

MR 30.8101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.22441

PM7_Total_Energy_ev -2150.5761

PM7_Electronic_Energy_ev -9852.17119

PM7_Dipole_Debye 12.28476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 162.24

PM7_COSMO_Volue_cubic_ang 159.73

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.9173349289322212

OPENEYE_Name (3~{S})-3-azaniumyl-4-(hydroxyamino)-4-oxo-butanoate

SMILES C(=O)(C(CC(=O)[O-])[NH3+])NO

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

InChI 1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/f/h5-6H

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

AuxInfo 1/1/N:3,4,2,1,5,6,8,9,7,10/E:(7,8)/F:m/E:m/rA:18cCCCCN+NOOO-OHHHHHHHH/rB:;s2;s1s3;s4;s1;d1;d2;s2;s6;s3;s3;s4;s5;s5;s6;s10;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-2.866,0;2.0981,-1.366,0;-1.5,.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.75,1.299,0;-1.799,-.116,0;

Duplicates ChEBI16316_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p7.sdf

Formula	C₄H₈N₂O₄
MW	148.12
InChIKey	GBEKONQCRZCCRM-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.35
logP	-2.0321
PSA	114.27
MR	30.8101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.22441
PM7_Total_Energy_ev	-2150.5761
PM7_Electronic_Energy_ev	-9852.17119
PM7_Dipole_Debye	12.28476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	162.24
PM7_COSMO_Volue_cubic_ang	159.73
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.9173349289322212
OPENEYE_Name	(3~{S})-3-azaniumyl-4-(hydroxyamino)-4-oxo-butanoate
SMILES	C(=O)(C(CC(=O)[O-])[NH3+])NO
Canonical_SMILES	ONC(=O)[C@H](CC(=O)O)[NH3+]
InChI	1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/f/h5-6H
InChI_3D	1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,5,6,8,9,7,10/E:(7,8)/F:m/E:m/rA:18cCCCCN+NOOO-OHHHHHHHH/rB:;s2;s1s3;s4;s1;d1;d2;s2;s6;s3;s3;s4;s5;s5;s6;s10;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-2.866,0;2.0981,-1.366,0;-1.5,.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.75,1.299,0;-1.799,-.116,0;
Duplicates	ChEBI16316_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16316_p7.sdf