CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02446_p7 (2718)

Formula C₅H₁₀N₂O₄

MW 162.15

InChIKey YVGZXTQJQNXIAU-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.86

logP -1.642

PSA 114.27

MR 35.6171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.7481

PM7_Total_Energy_ev -2301.10783

PM7_Electronic_Energy_ev -11223.89081

PM7_Dipole_Debye 11.74311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 179.35

PM7_COSMO_Volue_cubic_ang 180.21

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.29925215492798

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

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NO

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

InChI 1/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/f/h6-7H

InChI_3D 1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCCN+NOOO-OHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s1;d1;d2;s2;s7;s3;s3;s4;s4;s5;s6;s6;s7;s11;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;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;0,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-.25,2.1651,0;-2.25,-3.8971,0;

Duplicates DB02446_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p7.sdf

Formula	C₅H₁₀N₂O₄
MW	162.15
InChIKey	YVGZXTQJQNXIAU-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.86
logP	-1.642
PSA	114.27
MR	35.6171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.7481
PM7_Total_Energy_ev	-2301.10783
PM7_Electronic_Energy_ev	-11223.89081
PM7_Dipole_Debye	11.74311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	179.35
PM7_COSMO_Volue_cubic_ang	180.21
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.29925215492798
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(hydroxyamino)-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NO
Canonical_SMILES	ONC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/f/h6-7H
InChI_3D	1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCCN+NOOO-OHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s1;d1;d2;s2;s7;s3;s3;s4;s4;s5;s6;s6;s7;s11;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;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;0,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-.25,2.1651,0;-2.25,-3.8971,0;
Duplicates	DB02446_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p7.sdf