CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44514_p7 (13389)

Formula C₅H₁₁NO₃

MW 133.15

InChIKey FYCWLJLGIAUCCL-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.91

logP -1.2836

PSA 74.17

MR 32.9709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.89151

PM7_Total_Energy_ev -1833.61154

PM7_Electronic_Energy_ev -8699.8117

PM7_Dipole_Debye 11.45067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 163.5

PM7_COSMO_Volue_cubic_ang 166.64

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 2.108844783780981

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-3-methoxy-butanoate

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

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

InChI 1/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t3-,4+/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:20cCCCCCN+OO-OHHHHHHHHHHH/rB:;;s1;s2s4;s4;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;1.2321,-1.866,0;-.634,-3.0981,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.201,-3.3481,0;-1.067,-2.8481,0;-.884,-3.5311,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI44514_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44514_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44514_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44514_p7.sdf

Formula	C₅H₁₁NO₃
MW	133.15
InChIKey	FYCWLJLGIAUCCL-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.91
logP	-1.2836
PSA	74.17
MR	32.9709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.89151
PM7_Total_Energy_ev	-1833.61154
PM7_Electronic_Energy_ev	-8699.8117
PM7_Dipole_Debye	11.45067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	163.5
PM7_COSMO_Volue_cubic_ang	166.64
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	2.108844783780981
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-methoxy-butanoate
SMILES	C(=O)(C(C(C)OC)[NH3+])[O-]
Canonical_SMILES	CO[C@@H]([C@@H](C(=O)O)[NH3+])C
InChI	1/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t3-,4+/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:20cCCCCCN+OO-OHHHHHHHHHHH/rB:;;s1;s2s4;s4;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;1.2321,-1.866,0;-.634,-3.0981,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.201,-3.3481,0;-1.067,-2.8481,0;-.884,-3.5311,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI44514_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44514_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44514_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44514_p7.sdf