CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38048_s0_p0 (12229)

Formula C₂H₅NO₃

MW 91.07

InChIKey ZHWLPDIRXJCEJY-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.36

logP -0.9516

PSA 83.55

MR 17.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.2352

PM7_Total_Energy_ev -1385.37483

PM7_Electronic_Energy_ev -4717.64875

PM7_Dipole_Debye 2.9956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.726

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 115.25

PM7_COSMO_Volue_cubic_ang 100.95

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 10.726

PM7_Energy_Gap_ev 11.026

PM7_Global_Hardness_ev 5.513

PM7_Global_Softness_ev 0.18138944313440958

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -1.37825

PM7_Electrophilicity_ev 2.4646625249410485

OPENEYE_Name (2~{S})-2-amino-2-hydroxy-acetic acid

SMILES C(=O)(C(N)O)O

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

InChI 1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h5H

InChI_3D 1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/t1-/m0/s1

AuxInfo 1/1/N:2,1,3,6,4,5/E:(5,6)/F:2,1,3,6,5,4/rA:11cCCNOOOHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-.75,-1.299,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-1.799,-.616,0;

Duplicates ChEBI38048_s0_p0;ChEBI142739_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p0.sdf

Formula	C₂H₅NO₃
MW	91.07
InChIKey	ZHWLPDIRXJCEJY-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.36
logP	-0.9516
PSA	83.55
MR	17.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.2352
PM7_Total_Energy_ev	-1385.37483
PM7_Electronic_Energy_ev	-4717.64875
PM7_Dipole_Debye	2.9956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.726
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	115.25
PM7_COSMO_Volue_cubic_ang	100.95
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	10.726
PM7_Energy_Gap_ev	11.026
PM7_Global_Hardness_ev	5.513
PM7_Global_Softness_ev	0.18138944313440958
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-1.37825
PM7_Electrophilicity_ev	2.4646625249410485
OPENEYE_Name	(2~{S})-2-amino-2-hydroxy-acetic acid
SMILES	C(=O)(C(N)O)O
Canonical_SMILES	OC(=O)[C@H](O)N
InChI	1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h5H
InChI_3D	1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/t1-/m0/s1
AuxInfo	1/1/N:2,1,3,6,4,5/E:(5,6)/F:2,1,3,6,5,4/rA:11cCCNOOOHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-.75,-1.299,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-1.799,-.616,0;
Duplicates	ChEBI38048_s0_p0;ChEBI142739_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p0.sdf