CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00130_p0 (29)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey ZDXPYRJPNDTMRX-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.74

logP 0.0644

PSA 106.41

MR 33.5356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.8778

PM7_Total_Energy_ev -2008.46561

PM7_Electronic_Energy_ev -9357.86522

PM7_Dipole_Debye 2.91843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev 0.45

PM7_COSMO_Area_square_ang 176.89

PM7_COSMO_Volue_cubic_ang 175.63

PM7_Electron_Affinity_ev -0.45

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 10.666

PM7_Global_Hardness_ev 5.333

PM7_Global_Softness_ev 0.18751171948246764

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.33325

PM7_Electrophilicity_ev 2.2354855615975997

OPENEYE_Name (2~{S})-2,5-diamino-5-oxo-pentanoic acid

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

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

InChI 1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2

InChI_3D 1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;

Duplicates DB00130_p0;DB02174_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p0.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	ZDXPYRJPNDTMRX-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.74
logP	0.0644
PSA	106.41
MR	33.5356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.8778
PM7_Total_Energy_ev	-2008.46561
PM7_Electronic_Energy_ev	-9357.86522
PM7_Dipole_Debye	2.91843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	0.45
PM7_COSMO_Area_square_ang	176.89
PM7_COSMO_Volue_cubic_ang	175.63
PM7_Electron_Affinity_ev	-0.45
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	10.666
PM7_Global_Hardness_ev	5.333
PM7_Global_Softness_ev	0.18751171948246764
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.33325
PM7_Electrophilicity_ev	2.2354855615975997
OPENEYE_Name	(2~{S})-2,5-diamino-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2
InChI_3D	1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;
Duplicates	DB00130_p0;DB02174_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p0.sdf