CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29989_p0 (8826)

Formula C₅H₇NO₄

MW 145.11

InChIKey WHUUTDBJXJRKMK-FEXHRRMDNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP -0.0366

PSA 100.62

MR 32.4

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.59233

PM7_Total_Energy_ev -2077.58613

PM7_Electronic_Energy_ev -8843.55957

PM7_Dipole_Debye 5.97705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.67

PM7_LUMO_Energy_ev 9.511

PM7_COSMO_Area_square_ang 171.53

PM7_COSMO_Volue_cubic_ang 169.32

PM7_Electron_Affinity_ev -9.511

PM7_Ionization_Energy_ev 1.67

PM7_Energy_Gap_ev 11.181

PM7_Global_Hardness_ev 5.5905

PM7_Global_Softness_ev 0.17887487702352203

PM7_Chemical_Potential_ev 3.9205

PM7_Electronigativity_ev -3.9205

PM7_Back_Donation_Energy_ev -1.397625

PM7_Electrophilicity_ev 1.3746820722654503

OPENEYE_Name (2~{R})-2-aminopentanedioate

SMILES C(=O)(CCC(C(=O)[O-])N)[O-]

Canonical_SMILES OC(=O)CC[C@H](C(=O)O)N

InChI 1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/fC5H7NO4/q-2

InChI_3D 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:17cCCCCCNO-O-OOHHHHHHH/rB:;s1;s3;s2s4;s5;s1;s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;.2321,-2.5981,0;1,0,0;-.634,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;

Duplicates ChEBI29989_p0;ChEBI91250_m1_p0;ChEBI189702_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29989_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29989_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29989_p0.sdf

Formula	C₅H₇NO₄
MW	145.11
InChIKey	WHUUTDBJXJRKMK-FEXHRRMDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	-0.0366
PSA	100.62
MR	32.4
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.59233
PM7_Total_Energy_ev	-2077.58613
PM7_Electronic_Energy_ev	-8843.55957
PM7_Dipole_Debye	5.97705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.67
PM7_LUMO_Energy_ev	9.511
PM7_COSMO_Area_square_ang	171.53
PM7_COSMO_Volue_cubic_ang	169.32
PM7_Electron_Affinity_ev	-9.511
PM7_Ionization_Energy_ev	1.67
PM7_Energy_Gap_ev	11.181
PM7_Global_Hardness_ev	5.5905
PM7_Global_Softness_ev	0.17887487702352203
PM7_Chemical_Potential_ev	3.9205
PM7_Electronigativity_ev	-3.9205
PM7_Back_Donation_Energy_ev	-1.397625
PM7_Electrophilicity_ev	1.3746820722654503
OPENEYE_Name	(2~{R})-2-aminopentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])N)[O-]
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)N
InChI	1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/fC5H7NO4/q-2
InChI_3D	1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:17cCCCCCNO-O-OOHHHHHHH/rB:;s1;s3;s2s4;s5;s1;s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;.2321,-2.5981,0;1,0,0;-.634,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;
Duplicates	ChEBI29989_p0;ChEBI91250_m1_p0;ChEBI189702_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29989_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29989_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29989_p0.sdf