CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16944_p0_t0 (6021)

Formula C₄H₆NO₃

MW 116.1

InChIKey SAUCHDKDCUROAO-STFHZRFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP -0.3124

PSA 80.39

MR 26.0212

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.32892

PM7_Total_Energy_ev -1646.66718

PM7_Electronic_Energy_ev -6537.54949

PM7_Dipole_Debye 5.36505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.115

PM7_LUMO_Energy_ev 4.266

PM7_COSMO_Area_square_ang 140.43

PM7_COSMO_Volue_cubic_ang 133.89

PM7_Electron_Affinity_ev -4.266

PM7_Ionization_Energy_ev 5.115

PM7_Energy_Gap_ev 9.381

PM7_Global_Hardness_ev 4.6905

PM7_Global_Softness_ev 0.21319688732544506

PM7_Chemical_Potential_ev -0.4245

PM7_Electronigativity_ev 0.4245

PM7_Back_Donation_Energy_ev -1.172625

PM7_Electrophilicity_ev 0.019209066197633514

OPENEYE_Name (2~{S})-2-amino-3-oxo-butanoate

SMILES C(=O)(C)C(C(=O)[O-])N

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

InChI 1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/fC4H6NO3/q-1

InChI_3D 1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,7,6,8/E:(7,8)/F:m/E:m/rA:14cCCCCNO-OOHHHHHH/rB:;s1;s1s2;s4;s2;d1;d2;s3;s3;s3;s4;s5;s5;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;.366,1.366,0;-.5,2.5981,0;1,0,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;

Duplicates ChEBI16944_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16944_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16944_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16944_p0_t0.sdf

Formula	C₄H₆NO₃
MW	116.1
InChIKey	SAUCHDKDCUROAO-STFHZRFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	-0.3124
PSA	80.39
MR	26.0212
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.32892
PM7_Total_Energy_ev	-1646.66718
PM7_Electronic_Energy_ev	-6537.54949
PM7_Dipole_Debye	5.36505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.115
PM7_LUMO_Energy_ev	4.266
PM7_COSMO_Area_square_ang	140.43
PM7_COSMO_Volue_cubic_ang	133.89
PM7_Electron_Affinity_ev	-4.266
PM7_Ionization_Energy_ev	5.115
PM7_Energy_Gap_ev	9.381
PM7_Global_Hardness_ev	4.6905
PM7_Global_Softness_ev	0.21319688732544506
PM7_Chemical_Potential_ev	-0.4245
PM7_Electronigativity_ev	0.4245
PM7_Back_Donation_Energy_ev	-1.172625
PM7_Electrophilicity_ev	0.019209066197633514
OPENEYE_Name	(2~{S})-2-amino-3-oxo-butanoate
SMILES	C(=O)(C)C(C(=O)[O-])N
Canonical_SMILES	N[C@H](C(=O)O)C(=O)C
InChI	1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/fC4H6NO3/q-1
InChI_3D	1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,7,6,8/E:(7,8)/F:m/E:m/rA:14cCCCCNO-OOHHHHHH/rB:;s1;s1s2;s4;s2;d1;d2;s3;s3;s3;s4;s5;s5;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;.366,1.366,0;-.5,2.5981,0;1,0,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;
Duplicates	ChEBI16944_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16944_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16944_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16944_p0_t0.sdf