CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17740_s0_p0_t1 (6595)

Formula C₃H₅NO₃

MW 103.08

InChIKey WHJXQGXBUYGBMM-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP -1.2877

PSA 85.17

MR 23.3697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.01813

PM7_Total_Energy_ev -1506.9229

PM7_Electronic_Energy_ev -5492.97916

PM7_Dipole_Debye 11.35105

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 124.78

PM7_COSMO_Volue_cubic_ang 111.54

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 9.351

PM7_Global_Hardness_ev 4.6755

PM7_Global_Softness_ev 0.21388086835632553

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.168875

PM7_Electrophilicity_ev 2.7223901454389905

OPENEYE_Name (~{E})-2-azaniumyl-3-hydroxy-prop-2-enoate

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

Canonical_SMILES O/C=C(C(=O)O)/[NH3+]

InChI 1/C3H5NO3/c4-2(1-5)3(6)7/h1,5H,4H2,(H,6,7)/f/h4H

InChI_3D 1S/C3H5NO3/c4-2(1-5)3(6)7/h1,5H,4H2,(H,6,7)/p+1/b2-1+

AuxInfo 1/1/N:1,2,3,4,7,5,6/E:(6,7)/F:m/E:m/rA:12nCCCN+O-OOHHHHH/rB:w1;s2;s2;s3;d3;s1;s1;s4;s4;s4;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;1,-1.7321,0;-.5,-2.5981,0;-.5,.866,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,1.299,0;

Duplicates ChEBI17740_s0_p0_t1;ChEBI17740_s0_p7_t1;ChEBI37012_p0_t1;ChEBI37012_p7_t1;ChEBI58671_p0_t1;ChEBI58671_p7_t1;ChEBI77662_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t1.sdf

Formula	C₃H₅NO₃
MW	103.08
InChIKey	WHJXQGXBUYGBMM-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	-1.2877
PSA	85.17
MR	23.3697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.01813
PM7_Total_Energy_ev	-1506.9229
PM7_Electronic_Energy_ev	-5492.97916
PM7_Dipole_Debye	11.35105
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	124.78
PM7_COSMO_Volue_cubic_ang	111.54
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	9.351
PM7_Global_Hardness_ev	4.6755
PM7_Global_Softness_ev	0.21388086835632553
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.168875
PM7_Electrophilicity_ev	2.7223901454389905
OPENEYE_Name	(~{E})-2-azaniumyl-3-hydroxy-prop-2-enoate
SMILES	C(=C(C(=O)[O-])[NH3+])O
Canonical_SMILES	O/C=C(C(=O)O)/[NH3+]
InChI	1/C3H5NO3/c4-2(1-5)3(6)7/h1,5H,4H2,(H,6,7)/f/h4H
InChI_3D	1S/C3H5NO3/c4-2(1-5)3(6)7/h1,5H,4H2,(H,6,7)/p+1/b2-1+
AuxInfo	1/1/N:1,2,3,4,7,5,6/E:(6,7)/F:m/E:m/rA:12nCCCN+O-OOHHHHH/rB:w1;s2;s2;s3;d3;s1;s1;s4;s4;s4;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;1,-1.7321,0;-.5,-2.5981,0;-.5,.866,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,1.299,0;
Duplicates	ChEBI17740_s0_p0_t1;ChEBI17740_s0_p7_t1;ChEBI37012_p0_t1;ChEBI37012_p7_t1;ChEBI58671_p0_t1;ChEBI58671_p7_t1;ChEBI77662_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t1.sdf