CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21717 (7346)

Formula C₃H₅NO₃

MW 103.08

InChIKey UGJBHEZMOKVTIM-CVXXDPDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -0.1562

PSA 66.4

MR 21.6975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.03473

PM7_Total_Energy_ev -1508.50277

PM7_Electronic_Energy_ev -5409.38914

PM7_Dipole_Debye 3.31315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 129.74

PM7_COSMO_Volue_cubic_ang 117.08

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 10.732

PM7_Global_Hardness_ev 5.366

PM7_Global_Softness_ev 0.18635855385762207

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.3415

PM7_Electrophilicity_ev 2.2969833209094297

OPENEYE_Name 2-formamidoacetic acid

SMILES C(=O)NCC(=O)O

Canonical_SMILES O=CNCC(=O)O

InChI 1/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/f/h4,6H

InChI_3D 1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:3,1,2,4,5,7,6/rA:12nCCCNOOOHHHHH/rB:;s2;s1s3;d1;d2;s2;s1;s3;s3;s4;s7;/rC:;.5,-2.5981,0;0,-1.7321,0;-.5,-.866,0;1,0,0;0,-3.4641,0;1.5,-2.5981,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;-1,-.866,0;1.75,-3.0311,0;

Duplicates ChEBI21717

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21717.sdf

Formula	C₃H₅NO₃
MW	103.08
InChIKey	UGJBHEZMOKVTIM-CVXXDPDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-0.1562
PSA	66.4
MR	21.6975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.03473
PM7_Total_Energy_ev	-1508.50277
PM7_Electronic_Energy_ev	-5409.38914
PM7_Dipole_Debye	3.31315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	129.74
PM7_COSMO_Volue_cubic_ang	117.08
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	10.732
PM7_Global_Hardness_ev	5.366
PM7_Global_Softness_ev	0.18635855385762207
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.3415
PM7_Electrophilicity_ev	2.2969833209094297
OPENEYE_Name	2-formamidoacetic acid
SMILES	C(=O)NCC(=O)O
Canonical_SMILES	O=CNCC(=O)O
InChI	1/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/f/h4,6H
InChI_3D	1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:3,1,2,4,5,7,6/rA:12nCCCNOOOHHHHH/rB:;s2;s1s3;d1;d2;s2;s1;s3;s3;s4;s7;/rC:;.5,-2.5981,0;0,-1.7321,0;-.5,-.866,0;1,0,0;0,-3.4641,0;1.5,-2.5981,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;-1,-.866,0;1.75,-3.0311,0;
Duplicates	ChEBI21717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21717.sdf