CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30883 (8988)

Formula C₅H₇NO₄

MW 145.11

InChIKey UGKYJAWJZICPEX-BTWXMGOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -0.3941

PSA 97.46

MR 31.0282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.53821

PM7_Total_Energy_ev -2076.85597

PM7_Electronic_Energy_ev -8794.42701

PM7_Dipole_Debye 2.85935

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 170.23

PM7_COSMO_Volue_cubic_ang 162.43

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 3.264874922472607

OPENEYE_Name 5-amino-4,5-dioxo-pentanoic acid

SMILES C(=O)(C(=O)N)CCC(=O)O

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

InChI 1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/f/h8H,6H2

InChI_3D 1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)

AuxInfo 1/1/N:4,5,1,3,2,6,7,9,10,8/E:(8,9)/F:4,5,1,3,2,6,7,10,9,8/rA:17nCCCCCNOOOOHHHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.5,-1.7321,0;-.25,-2.1651,0;-2.75,3.0311,0;

Duplicates ChEBI30883

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30883.sdf

Formula	C₅H₇NO₄
MW	145.11
InChIKey	UGKYJAWJZICPEX-BTWXMGOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-0.3941
PSA	97.46
MR	31.0282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.53821
PM7_Total_Energy_ev	-2076.85597
PM7_Electronic_Energy_ev	-8794.42701
PM7_Dipole_Debye	2.85935
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	170.23
PM7_COSMO_Volue_cubic_ang	162.43
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	3.264874922472607
OPENEYE_Name	5-amino-4,5-dioxo-pentanoic acid
SMILES	C(=O)(C(=O)N)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)C(=O)N
InChI	1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/f/h8H,6H2
InChI_3D	1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)
AuxInfo	1/1/N:4,5,1,3,2,6,7,9,10,8/E:(8,9)/F:4,5,1,3,2,6,7,10,9,8/rA:17nCCCCCNOOOOHHHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.5,-1.7321,0;-.25,-2.1651,0;-2.75,3.0311,0;
Duplicates	ChEBI30883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30883.sdf