CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17844_s0_p0_t0 (6668)

Formula C₄H₇NO₃

MW 117.1

InChIKey SAUCHDKDCUROAO-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.87

logP -0.3124

PSA 80.39

MR 26.0212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.93243

PM7_Total_Energy_ev -1658.22186

PM7_Electronic_Energy_ev -6749.37276

PM7_Dipole_Debye 3.11503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.611

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 144.74

PM7_COSMO_Volue_cubic_ang 138.01

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 10.611

PM7_Energy_Gap_ev 10.561

PM7_Global_Hardness_ev 5.2805

PM7_Global_Softness_ev 0.1893760060600322

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.320125

PM7_Electrophilicity_ev 2.690486720007575

OPENEYE_Name (2~{R})-2-amino-3-oxo-butanoic acid

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)/f/h7H

InChI_3D 1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m1/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:3,1,4,2,5,6,8,7/rA:15cCCCCNOOOHHHHHHH/rB:;s1;s1s2;s4;d1;d2;s2;s3;s3;s3;s4;s5;s5;s8;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-2,1.7321,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-.75,3.0311,0;

Duplicates ChEBI17844_s0_p0_t0;ChEBI40673_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17844_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17844_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17844_s0_p0_t0.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	SAUCHDKDCUROAO-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.87
logP	-0.3124
PSA	80.39
MR	26.0212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.93243
PM7_Total_Energy_ev	-1658.22186
PM7_Electronic_Energy_ev	-6749.37276
PM7_Dipole_Debye	3.11503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.611
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	144.74
PM7_COSMO_Volue_cubic_ang	138.01
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	10.611
PM7_Energy_Gap_ev	10.561
PM7_Global_Hardness_ev	5.2805
PM7_Global_Softness_ev	0.1893760060600322
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.320125
PM7_Electrophilicity_ev	2.690486720007575
OPENEYE_Name	(2~{R})-2-amino-3-oxo-butanoic acid
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)/f/h7H
InChI_3D	1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m1/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:3,1,4,2,5,6,8,7/rA:15cCCCCNOOOHHHHHHH/rB:;s1;s1s2;s4;d1;d2;s2;s3;s3;s3;s4;s5;s5;s8;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-2,1.7321,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-.75,3.0311,0;
Duplicates	ChEBI17844_s0_p0_t0;ChEBI40673_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17844_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17844_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17844_s0_p0_t0.sdf