CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00130_p7 (30)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey ZDXPYRJPNDTMRX-KHDUUPFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP -1.3527

PSA 108.03

MR 34.7933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.46329

PM7_Total_Energy_ev -2007.77664

PM7_Electronic_Energy_ev -9708.11597

PM7_Dipole_Debye 8.89994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.352

PM7_COSMO_Area_square_ang 168.07

PM7_COSMO_Volue_cubic_ang 169.35

PM7_Electron_Affinity_ev -0.352

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.054939014202172

OPENEYE_Name (2~{S})-5-amino-2-azaniumyl-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])N

Canonical_SMILES NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h6H,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)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10/E:(9,10)/F:m/E:m/rA:20cCCCCCNN+OOO-HHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/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;.2321,-2.5981,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates DB00130_p7;DB02174_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p7.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	ZDXPYRJPNDTMRX-KHDUUPFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	-1.3527
PSA	108.03
MR	34.7933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.46329
PM7_Total_Energy_ev	-2007.77664
PM7_Electronic_Energy_ev	-9708.11597
PM7_Dipole_Debye	8.89994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.352
PM7_COSMO_Area_square_ang	168.07
PM7_COSMO_Volue_cubic_ang	169.35
PM7_Electron_Affinity_ev	-0.352
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.054939014202172
OPENEYE_Name	(2~{S})-5-amino-2-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h6H,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)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10/E:(9,10)/F:m/E:m/rA:20cCCCCCNN+OOO-HHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/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;.2321,-2.5981,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	DB00130_p7;DB02174_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00130_p7.sdf