CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28791_p7 (8407)

Formula C₅H₈NO₄

MW 146.12

InChIKey BBJIPMIXTXKYLZ-LAFDMBOFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP -1.4537

PSA 102.24

MR 33.6577

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.86168

PM7_Total_Energy_ev -2092.31957

PM7_Electronic_Energy_ev -9463.79458

PM7_Dipole_Debye 6.15381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.9

PM7_LUMO_Energy_ev 4.922

PM7_COSMO_Area_square_ang 163.7

PM7_COSMO_Volue_cubic_ang 160.77

PM7_Electron_Affinity_ev -4.922

PM7_Ionization_Energy_ev 5.9

PM7_Energy_Gap_ev 10.822

PM7_Global_Hardness_ev 5.411

PM7_Global_Softness_ev 0.18480872297172427

PM7_Chemical_Potential_ev -0.489

PM7_Electronigativity_ev 0.489

PM7_Back_Donation_Energy_ev -1.35275

PM7_Electrophilicity_ev 0.02209582332286084

OPENEYE_Name 3-azaniumylpentanedioate

SMILES C(=O)(CC(CC(=O)[O-])[NH3+])[O-]

Canonical_SMILES [NH3+]C(CC(=O)O)CC(=O)O

InChI 1/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1

InChI_3D 1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p+1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(1,2)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:18nCCCCCN+OOO-O-HHHHHHHH/rB:;s1;s2;s3s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;

Duplicates ChEBI28791_p7;ChEBI66948

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p7.sdf

Formula	C₅H₈NO₄
MW	146.12
InChIKey	BBJIPMIXTXKYLZ-LAFDMBOFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	-1.4537
PSA	102.24
MR	33.6577
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.86168
PM7_Total_Energy_ev	-2092.31957
PM7_Electronic_Energy_ev	-9463.79458
PM7_Dipole_Debye	6.15381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.9
PM7_LUMO_Energy_ev	4.922
PM7_COSMO_Area_square_ang	163.7
PM7_COSMO_Volue_cubic_ang	160.77
PM7_Electron_Affinity_ev	-4.922
PM7_Ionization_Energy_ev	5.9
PM7_Energy_Gap_ev	10.822
PM7_Global_Hardness_ev	5.411
PM7_Global_Softness_ev	0.18480872297172427
PM7_Chemical_Potential_ev	-0.489
PM7_Electronigativity_ev	0.489
PM7_Back_Donation_Energy_ev	-1.35275
PM7_Electrophilicity_ev	0.02209582332286084
OPENEYE_Name	3-azaniumylpentanedioate
SMILES	C(=O)(CC(CC(=O)[O-])[NH3+])[O-]
Canonical_SMILES	[NH3+]C(CC(=O)O)CC(=O)O
InChI	1/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1
InChI_3D	1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p+1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(1,2)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:18nCCCCCN+OOO-O-HHHHHHHH/rB:;s1;s2;s3s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;
Duplicates	ChEBI28791_p7;ChEBI66948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p7.sdf