CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16923 (6000)

Formula C₅H₅NO₅

MW 159.1

InChIKey MQUUQXIFCBBFDP-AYJOYYJSNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.3129

PSA 103.7

MR 33.0833

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.12988

PM7_Total_Energy_ev -2345.82719

PM7_Electronic_Energy_ev -10225.3948

PM7_Dipole_Debye 7.21964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.38

PM7_LUMO_Energy_ev 7.958

PM7_COSMO_Area_square_ang 172.83

PM7_COSMO_Volue_cubic_ang 171.43

PM7_Electron_Affinity_ev -7.958

PM7_Ionization_Energy_ev 1.38

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev 3.289

PM7_Electronigativity_ev -3.289

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 1.1584408866995073

OPENEYE_Name (2~{S})-2-formamidobutanedioate

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

Canonical_SMILES O=CN[C@H](C(=O)O)CC(=O)O

InChI 1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/fC5H5NO5/h6H/q-2

InChI_3D 1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

AuxInfo 1/1/N:4,1,5,2,3,6,9,7,10,8,11/E:(8,9)(10,11)/F:m/E:m/rA:16cCCCCCNO-O-OOOHHHHH/rB:;;s2;s3s4;s1s5;s2;s3;d1;d2;d3;s1;s4;s4;s5;s6;/rC:;-3.5,-.866,0;-1.5,-1.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-4,0,0;-2.366,-2.366,0;1,0,0;-4,-1.7321,0;-.634,-2.366,0;-.25,.433,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-.25,-1.299,0;

Duplicates ChEBI16923

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16923.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16923.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16923.sdf

Formula	C₅H₅NO₅
MW	159.1
InChIKey	MQUUQXIFCBBFDP-AYJOYYJSNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.3129
PSA	103.7
MR	33.0833
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.12988
PM7_Total_Energy_ev	-2345.82719
PM7_Electronic_Energy_ev	-10225.3948
PM7_Dipole_Debye	7.21964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.38
PM7_LUMO_Energy_ev	7.958
PM7_COSMO_Area_square_ang	172.83
PM7_COSMO_Volue_cubic_ang	171.43
PM7_Electron_Affinity_ev	-7.958
PM7_Ionization_Energy_ev	1.38
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	3.289
PM7_Electronigativity_ev	-3.289
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	1.1584408866995073
OPENEYE_Name	(2~{S})-2-formamidobutanedioate
SMILES	C(=O)NC(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	O=CN[C@H](C(=O)O)CC(=O)O
InChI	1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/fC5H5NO5/h6H/q-2
InChI_3D	1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
AuxInfo	1/1/N:4,1,5,2,3,6,9,7,10,8,11/E:(8,9)(10,11)/F:m/E:m/rA:16cCCCCCNO-O-OOOHHHHH/rB:;;s2;s3s4;s1s5;s2;s3;d1;d2;d3;s1;s4;s4;s5;s6;/rC:;-3.5,-.866,0;-1.5,-1.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-4,0,0;-2.366,-2.366,0;1,0,0;-4,-1.7321,0;-.634,-2.366,0;-.25,.433,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-.25,-1.299,0;
Duplicates	ChEBI16923
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16923.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16923.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16923.sdf