CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17740_s0_p7_t0 (6596)

Formula C₃H₅NO₃

MW 103.08

InChIKey XMTCKNXTTXDPJX-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 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP -2.1196

PSA 82.01

MR 22.4719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.34734

PM7_Total_Energy_ev -1507.06916

PM7_Electronic_Energy_ev -5499.17881

PM7_Dipole_Debye 9.09631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 124.87

PM7_COSMO_Volue_cubic_ang 112.78

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 3.0222475873900922

OPENEYE_Name (2~{R})-2-azaniumyl-3-oxo-propanoate

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

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

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

InChI_3D 1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p+1/t2-/m1/s1

AuxInfo 1/1/N:1,3,2,4,5,6,7/E:(6,7)/F:m/E:m/rA:12cCCCN+OOO-HHHHH/rB:;s1s2;s3;d1;d2;s2;s1;s3;s4;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.25,.433,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates ChEBI17740_s0_p7_t0;ChEBI37012_p7_t0;ChEBI58671_p7_t0;ChEBI77662_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p7_t0.sdf

Formula	C₃H₅NO₃
MW	103.08
InChIKey	XMTCKNXTTXDPJX-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	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	-2.1196
PSA	82.01
MR	22.4719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.34734
PM7_Total_Energy_ev	-1507.06916
PM7_Electronic_Energy_ev	-5499.17881
PM7_Dipole_Debye	9.09631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	124.87
PM7_COSMO_Volue_cubic_ang	112.78
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	3.0222475873900922
OPENEYE_Name	(2~{R})-2-azaniumyl-3-oxo-propanoate
SMILES	C(=O)C(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@H](C(=O)O)[NH3+]
InChI	1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/f/h4H
InChI_3D	1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p+1/t2-/m1/s1
AuxInfo	1/1/N:1,3,2,4,5,6,7/E:(6,7)/F:m/E:m/rA:12cCCCN+OOO-HHHHH/rB:;s1s2;s3;d1;d2;s2;s1;s3;s4;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.25,.433,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	ChEBI17740_s0_p7_t0;ChEBI37012_p7_t0;ChEBI58671_p7_t0;ChEBI77662_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p7_t0.sdf