CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28791_p0 (8406)

Formula C₅H₉NO₄

MW 147.13

InChIKey BBJIPMIXTXKYLZ-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.55

logP -0.0366

PSA 100.62

MR 32.4

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.75094

PM7_Total_Energy_ev -2104.1599

PM7_Electronic_Energy_ev -9612.63747

PM7_Dipole_Debye 1.59405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 169.59

PM7_COSMO_Volue_cubic_ang 168.86

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 10.65

PM7_Global_Hardness_ev 5.325

PM7_Global_Softness_ev 0.18779342723004694

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.33125

PM7_Electrophilicity_ev 2.2260245070422537

OPENEYE_Name 3-aminopentanedioic acid

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

Canonical_SMILES NC(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)/f/h7,9H

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

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:3,4,5,1,2,6,9,7,10,8/E:(1,2)(4,5)(7,9)(8,10)/rA:19nCCCCCNOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;-1.75,-4.7631,0;

Duplicates ChEBI28791_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	BBJIPMIXTXKYLZ-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.55
logP	-0.0366
PSA	100.62
MR	32.4
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.75094
PM7_Total_Energy_ev	-2104.1599
PM7_Electronic_Energy_ev	-9612.63747
PM7_Dipole_Debye	1.59405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	169.59
PM7_COSMO_Volue_cubic_ang	168.86
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	10.65
PM7_Global_Hardness_ev	5.325
PM7_Global_Softness_ev	0.18779342723004694
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.33125
PM7_Electrophilicity_ev	2.2260245070422537
OPENEYE_Name	3-aminopentanedioic acid
SMILES	C(=O)(CC(CC(=O)O)N)O
Canonical_SMILES	NC(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)/f/h7,9H
InChI_3D	1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
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:3,4,5,1,2,6,9,7,10,8/E:(1,2)(4,5)(7,9)(8,10)/rA:19nCCCCCNOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;-1.75,-4.7631,0;
Duplicates	ChEBI28791_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28791_p0.sdf