CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38048_s0_p7 (12230)

Formula C₂H₅NO₃

MW 91.07

InChIKey ZHWLPDIRXJCEJY-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.87

logP -2.3687

PSA 85.17

MR 18.6267

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.75738

PM7_Total_Energy_ev -1384.55754

PM7_Electronic_Energy_ev -4754.57279

PM7_Dipole_Debye 9.73143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev 0.331

PM7_COSMO_Area_square_ang 112.29

PM7_COSMO_Volue_cubic_ang 97.5

PM7_Electron_Affinity_ev -0.331

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 10.183

PM7_Global_Hardness_ev 5.0915

PM7_Global_Softness_ev 0.1964057743297653

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.272875

PM7_Electrophilicity_ev 2.225509206520672

OPENEYE_Name (2~{S})-2-azaniumyl-2-hydroxy-acetate

SMILES C(=O)(C([NH3+])O)[O-]

Canonical_SMILES OC(=O)[C@@H]([NH3+])O

InChI 1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h3H

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

AuxInfo 1/1/N:2,1,3,6,4,5/E:(5,6)/F:m/E:m/rA:11cCCN+OO-OHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s6;s3;/rC:;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-1.799,-.616,0;.799,-1.616,0;

Duplicates ChEBI38048_s0_p7;ChEBI142739_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p7.sdf

Formula	C₂H₅NO₃
MW	91.07
InChIKey	ZHWLPDIRXJCEJY-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.87
logP	-2.3687
PSA	85.17
MR	18.6267
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.75738
PM7_Total_Energy_ev	-1384.55754
PM7_Electronic_Energy_ev	-4754.57279
PM7_Dipole_Debye	9.73143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	0.331
PM7_COSMO_Area_square_ang	112.29
PM7_COSMO_Volue_cubic_ang	97.5
PM7_Electron_Affinity_ev	-0.331
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	10.183
PM7_Global_Hardness_ev	5.0915
PM7_Global_Softness_ev	0.1964057743297653
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.272875
PM7_Electrophilicity_ev	2.225509206520672
OPENEYE_Name	(2~{S})-2-azaniumyl-2-hydroxy-acetate
SMILES	C(=O)(C([NH3+])O)[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])O
InChI	1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h3H
InChI_3D	1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/p+1/t1-/m0/s1
AuxInfo	1/1/N:2,1,3,6,4,5/E:(5,6)/F:m/E:m/rA:11cCCN+OO-OHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s6;s3;/rC:;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-1.799,-.616,0;.799,-1.616,0;
Duplicates	ChEBI38048_s0_p7;ChEBI142739_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38048_s0_p7.sdf