CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02446_p0 (2717)

Formula C₅H₁₀N₂O₄

MW 162.15

InChIKey YVGZXTQJQNXIAU-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.57

logP -0.2249

PSA 112.65

MR 34.3594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.65844

PM7_Total_Energy_ev -2302.06562

PM7_Electronic_Energy_ev -10901.11502

PM7_Dipole_Debye 1.2636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev 0.24

PM7_COSMO_Area_square_ang 187.98

PM7_COSMO_Volue_cubic_ang 188.26

PM7_Electron_Affinity_ev -0.24

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 10.01

PM7_Global_Hardness_ev 5.005

PM7_Global_Softness_ev 0.1998001998001998

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.25125

PM7_Electrophilicity_ev 2.2682542457542456

OPENEYE_Name (2~{S})-2-amino-5-(hydroxyamino)-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NO

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

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/h7,9H

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)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9,10,11/E:(9,10)/F:4,3,5,1,2,6,7,8,10,9,11/rA:21cCCCCCNNOOOOHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s1;d1;d2;s2;s7;s3;s3;s4;s4;s5;s6;s6;s7;s10;s11;/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;-.634,-4.0981,0;.2321,-2.5981,0;0,1.7321,0;-.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;-1,.866,0;.6651,-2.8481,0;-.25,2.1651,0;

Duplicates DB02446_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p0.sdf

Formula	C₅H₁₀N₂O₄
MW	162.15
InChIKey	YVGZXTQJQNXIAU-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.57
logP	-0.2249
PSA	112.65
MR	34.3594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.65844
PM7_Total_Energy_ev	-2302.06562
PM7_Electronic_Energy_ev	-10901.11502
PM7_Dipole_Debye	1.2636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	0.24
PM7_COSMO_Area_square_ang	187.98
PM7_COSMO_Volue_cubic_ang	188.26
PM7_Electron_Affinity_ev	-0.24
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	10.01
PM7_Global_Hardness_ev	5.005
PM7_Global_Softness_ev	0.1998001998001998
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.25125
PM7_Electrophilicity_ev	2.2682542457542456
OPENEYE_Name	(2~{S})-2-amino-5-(hydroxyamino)-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NO
Canonical_SMILES	ONC(=O)CC[C@@H](C(=O)O)N
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/h7,9H
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)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9,10,11/E:(9,10)/F:4,3,5,1,2,6,7,8,10,9,11/rA:21cCCCCCNNOOOOHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s1;d1;d2;s2;s7;s3;s3;s4;s4;s5;s6;s6;s7;s10;s11;/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;-.634,-4.0981,0;.2321,-2.5981,0;0,1.7321,0;-.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;-1,.866,0;.6651,-2.8481,0;-.25,2.1651,0;
Duplicates	DB02446_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02446_p0.sdf