CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50616_s0 (14457)

Formula C₄H₅NO₄

MW 131.09

InChIKey NMUOATVLLQEYHI-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -0.3348

PSA 98.45

MR 28.4763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.92805

PM7_Total_Energy_ev -1926.15766

PM7_Electronic_Energy_ev -7764.73817

PM7_Dipole_Debye 2.78025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.261

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 149.18

PM7_COSMO_Volue_cubic_ang 141.65

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 11.261

PM7_Energy_Gap_ev 10.327

PM7_Global_Hardness_ev 5.1635

PM7_Global_Softness_ev 0.19366708627868695

PM7_Chemical_Potential_ev -6.0975

PM7_Electronigativity_ev 6.0975

PM7_Back_Donation_Energy_ev -1.290875

PM7_Electrophilicity_ev 3.600223322358865

OPENEYE_Name 2-iminobutanedioic acid

SMILES C(=N)(C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)CC(=N)C(=O)O

InChI 1/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/b5-2-

AuxInfo 1/1/N:4,1,3,2,5,7,9,6,8/E:(6,7)(8,9)/F:4,1,3,2,5,9,7,8,6/rA:14nCCCCNOOOOHHHHH/rB:s1;;s1s3;w1;d2;d3;s2;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-2,1.7321,0;-.933,.616,0;-.067,1.116,0;1.25,.433,0;-.25,-2.1651,0;-2.25,2.1651,0;

Duplicates ChEBI50616_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50616_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50616_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50616_s0.sdf

Formula	C₄H₅NO₄
MW	131.09
InChIKey	NMUOATVLLQEYHI-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-0.3348
PSA	98.45
MR	28.4763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.92805
PM7_Total_Energy_ev	-1926.15766
PM7_Electronic_Energy_ev	-7764.73817
PM7_Dipole_Debye	2.78025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.261
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	149.18
PM7_COSMO_Volue_cubic_ang	141.65
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	11.261
PM7_Energy_Gap_ev	10.327
PM7_Global_Hardness_ev	5.1635
PM7_Global_Softness_ev	0.19366708627868695
PM7_Chemical_Potential_ev	-6.0975
PM7_Electronigativity_ev	6.0975
PM7_Back_Donation_Energy_ev	-1.290875
PM7_Electrophilicity_ev	3.600223322358865
OPENEYE_Name	2-iminobutanedioic acid
SMILES	C(=N)(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)CC(=N)C(=O)O
InChI	1/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/b5-2-
AuxInfo	1/1/N:4,1,3,2,5,7,9,6,8/E:(6,7)(8,9)/F:4,1,3,2,5,9,7,8,6/rA:14nCCCCNOOOOHHHHH/rB:s1;;s1s3;w1;d2;d3;s2;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-2,1.7321,0;-.933,.616,0;-.067,1.116,0;1.25,.433,0;-.25,-2.1651,0;-2.25,2.1651,0;
Duplicates	ChEBI50616_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50616_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50616_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50616_s0.sdf