CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32820_p0 (10406)

Formula C₄H₈NO₃

MW 118.11

InChIKey AYFVYJQAPQTCCC-IWEOVSJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP -0.5206

PSA 83.55

MR 26.983

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.19128

PM7_Total_Energy_ev -1673.92361

PM7_Electronic_Energy_ev -7078.24152

PM7_Dipole_Debye 4.71379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.879

PM7_LUMO_Energy_ev 6.576

PM7_COSMO_Area_square_ang 142.27

PM7_COSMO_Volue_cubic_ang 139.62

PM7_Electron_Affinity_ev -6.576

PM7_Ionization_Energy_ev 4.879

PM7_Energy_Gap_ev 11.455

PM7_Global_Hardness_ev 5.7275

PM7_Global_Softness_ev 0.17459624618070713

PM7_Chemical_Potential_ev 0.8485

PM7_Electronigativity_ev -0.8485

PM7_Back_Donation_Energy_ev -1.431875

PM7_Electrophilicity_ev 0.06285048013967699

OPENEYE_Name (2~{S},3~{R})-2-amino-3-hydroxy-butanoate

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

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

InChI 1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/fC4H8NO3/q-1

InChI_3D 1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:16cCCCCNO-OOHHHHHHHH/rB:;s1;s2s3;s3;s1;d1;s4;s2;s2;s2;s3;s4;s5;s5;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;.116,-2.6651,0;

Duplicates ChEBI32820_p0;ChEBI32827_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32820_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32820_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32820_p0.sdf

Formula	C₄H₈NO₃
MW	118.11
InChIKey	AYFVYJQAPQTCCC-IWEOVSJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	-0.5206
PSA	83.55
MR	26.983
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.19128
PM7_Total_Energy_ev	-1673.92361
PM7_Electronic_Energy_ev	-7078.24152
PM7_Dipole_Debye	4.71379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.879
PM7_LUMO_Energy_ev	6.576
PM7_COSMO_Area_square_ang	142.27
PM7_COSMO_Volue_cubic_ang	139.62
PM7_Electron_Affinity_ev	-6.576
PM7_Ionization_Energy_ev	4.879
PM7_Energy_Gap_ev	11.455
PM7_Global_Hardness_ev	5.7275
PM7_Global_Softness_ev	0.17459624618070713
PM7_Chemical_Potential_ev	0.8485
PM7_Electronigativity_ev	-0.8485
PM7_Back_Donation_Energy_ev	-1.431875
PM7_Electrophilicity_ev	0.06285048013967699
OPENEYE_Name	(2~{S},3~{R})-2-amino-3-hydroxy-butanoate
SMILES	C(=O)(C(C(C)O)N)[O-]
Canonical_SMILES	C[C@H]([C@@H](C(=O)O)N)O
InChI	1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/fC4H8NO3/q-1
InChI_3D	1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:16cCCCCNO-OOHHHHHHHH/rB:;s1;s2s3;s3;s1;d1;s4;s2;s2;s2;s3;s4;s5;s5;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;.116,-2.6651,0;
Duplicates	ChEBI32820_p0;ChEBI32827_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32820_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32820_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32820_p0.sdf