CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49102 (14178)

Formula C₃H₄NO₃

MW 102.07

InChIKey CGJMROBVSBIBKP-FVEFLNFUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -0.3533

PSA 80.39

MR 21.2142

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.69939

PM7_Total_Energy_ev -1497.53381

PM7_Electronic_Energy_ev -5266.01676

PM7_Dipole_Debye 5.05438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.149

PM7_LUMO_Energy_ev 5.169

PM7_COSMO_Area_square_ang 122.98

PM7_COSMO_Volue_cubic_ang 109.69

PM7_Electron_Affinity_ev -5.169

PM7_Ionization_Energy_ev 5.149

PM7_Energy_Gap_ev 10.318

PM7_Global_Hardness_ev 5.159

PM7_Global_Softness_ev 0.1938360147315371

PM7_Chemical_Potential_ev 0.01

PM7_Electronigativity_ev -0.01

PM7_Back_Donation_Energy_ev -1.28975

PM7_Electrophilicity_ev 0.00000969180073657685

OPENEYE_Name 3-amino-3-oxo-propanoate

SMILES C(=O)(CC(=O)[O-])N

Canonical_SMILES NC(=O)CC(=O)O

InChI 1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1/fC3H4NO3/h4H2/q-1

InChI_3D 1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,6,5,7/E:(6,7)/F:m/E:m/rA:11nCCCNO-OOHHHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI49102

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49102.sdf

Formula	C₃H₄NO₃
MW	102.07
InChIKey	CGJMROBVSBIBKP-FVEFLNFUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-0.3533
PSA	80.39
MR	21.2142
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.69939
PM7_Total_Energy_ev	-1497.53381
PM7_Electronic_Energy_ev	-5266.01676
PM7_Dipole_Debye	5.05438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.149
PM7_LUMO_Energy_ev	5.169
PM7_COSMO_Area_square_ang	122.98
PM7_COSMO_Volue_cubic_ang	109.69
PM7_Electron_Affinity_ev	-5.169
PM7_Ionization_Energy_ev	5.149
PM7_Energy_Gap_ev	10.318
PM7_Global_Hardness_ev	5.159
PM7_Global_Softness_ev	0.1938360147315371
PM7_Chemical_Potential_ev	0.01
PM7_Electronigativity_ev	-0.01
PM7_Back_Donation_Energy_ev	-1.28975
PM7_Electrophilicity_ev	0.00000969180073657685
OPENEYE_Name	3-amino-3-oxo-propanoate
SMILES	C(=O)(CC(=O)[O-])N
Canonical_SMILES	NC(=O)CC(=O)O
InChI	1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1/fC3H4NO3/h4H2/q-1
InChI_3D	1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,6,5,7/E:(6,7)/F:m/E:m/rA:11nCCCNO-OOHHHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI49102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49102.sdf