CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30882 (8987)

Formula C₅H₇NO₄

MW 145.11

InChIKey COJBGNAUUSNXHX-KYDDBTJZNA-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 -166.63427

PM7_Total_Energy_ev -2076.6037

PM7_Electronic_Energy_ev -8787.94826

PM7_Dipole_Debye 3.10068

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.663

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 171.02

PM7_COSMO_Volue_cubic_ang 163.22

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 10.663

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -5.7955

PM7_Electronigativity_ev 5.7955

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 3.4502126605033383

OPENEYE_Name 5-amino-2,5-dioxo-pentanoic acid

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

Canonical_SMILES NC(=O)CCC(=O)C(=O)O

InChI 1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/f/h9H,6H2

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

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

Duplicates ChEBI30882

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30882.sdf

Formula	C₅H₇NO₄
MW	145.11
InChIKey	COJBGNAUUSNXHX-KYDDBTJZNA-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	-166.63427
PM7_Total_Energy_ev	-2076.6037
PM7_Electronic_Energy_ev	-8787.94826
PM7_Dipole_Debye	3.10068
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.663
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	171.02
PM7_COSMO_Volue_cubic_ang	163.22
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	10.663
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-5.7955
PM7_Electronigativity_ev	5.7955
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	3.4502126605033383
OPENEYE_Name	5-amino-2,5-dioxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CCC(=O)N
Canonical_SMILES	NC(=O)CCC(=O)C(=O)O
InChI	1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/f/h9H,6H2
InChI_3D	1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
AuxInfo	1/1/N:4,5,1,3,2,6,7,9,8,10/E:(9,10)/F:4,5,1,3,2,6,7,9,10,8/rA:17nCCCCCNOOOOHHHHHHH/rB:s1;;s1;s3s4;s3;d1;d2;d3;s2;s4;s4;s5;s5;s6;s6;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,2.1651,0;-2.75,3.0311,0;-.25,-2.1651,0;
Duplicates	ChEBI30882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30882.sdf