CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38049 (12231)

Formula C₂H₅NO₃

MW 91.07

InChIKey NPWGWQRXHVJJRD-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.76

logP -0.5593

PSA 69.56

MR 17.031

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.49008

PM7_Total_Energy_ev -1384.43458

PM7_Electronic_Energy_ev -4591.23805

PM7_Dipole_Debye 1.44053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 118.48

PM7_COSMO_Volue_cubic_ang 102.14

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 10.858

PM7_Global_Hardness_ev 5.429

PM7_Global_Softness_ev 0.1841959845275373

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.35725

PM7_Electrophilicity_ev 2.378589427150488

OPENEYE_Name 2-(hydroxyamino)acetic acid

SMILES C(=O)(CNO)O

Canonical_SMILES ONCC(=O)O

InChI 1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)/f/h4H

InChI_3D 1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)

AuxInfo 1/1/N:2,1,3,4,5,6/E:(4,5)/F:2,1,3,5,4,6/rA:11nCCNOOOHHHHH/rB:s1;s2;d1;s1;s3;s2;s2;s3;s5;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.5,-1.7321,0;-.25,1.299,0;-.75,-3.0311,0;

Duplicates ChEBI38049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38049.sdf

Formula	C₂H₅NO₃
MW	91.07
InChIKey	NPWGWQRXHVJJRD-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.76
logP	-0.5593
PSA	69.56
MR	17.031
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.49008
PM7_Total_Energy_ev	-1384.43458
PM7_Electronic_Energy_ev	-4591.23805
PM7_Dipole_Debye	1.44053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	118.48
PM7_COSMO_Volue_cubic_ang	102.14
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	10.858
PM7_Global_Hardness_ev	5.429
PM7_Global_Softness_ev	0.1841959845275373
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.35725
PM7_Electrophilicity_ev	2.378589427150488
OPENEYE_Name	2-(hydroxyamino)acetic acid
SMILES	C(=O)(CNO)O
Canonical_SMILES	ONCC(=O)O
InChI	1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)/f/h4H
InChI_3D	1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5,6/E:(4,5)/F:2,1,3,5,4,6/rA:11nCCNOOOHHHHH/rB:s1;s2;d1;s1;s3;s2;s2;s3;s5;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.5,-1.7321,0;-.25,1.299,0;-.75,-3.0311,0;
Duplicates	ChEBI38049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38049.sdf