CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04527_p7 (4835)

Formula C₄H₈N₂O₄

MW 148.12

InChIKey VQTLPSCRBFYDNX-HLIGSOASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.13

logP -2.772

PSA 128.26

MR 31.1481

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.45461

PM7_Total_Energy_ev -2153.02546

PM7_Electronic_Energy_ev -9940.15348

PM7_Dipole_Debye 6.77022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.23

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 157.9

PM7_COSMO_Volue_cubic_ang 155.48

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 10.23

PM7_Energy_Gap_ev 10.26

PM7_Global_Hardness_ev 5.13

PM7_Global_Softness_ev 0.1949317738791423

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.2825

PM7_Electrophilicity_ev 2.5350877192982457

OPENEYE_Name (2~{S},3~{S})-4-amino-2-azaniumyl-3-hydroxy-4-oxo-butanoate

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

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

InChI 1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/f/h5H,6H2

InChI_3D 1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p+1/t1-,2-/m0/s1

AuxInfo 1/1/N:4,3,1,2,6,5,10,7,8,9/E:(9,10)/F:m/E:m/rA:18cCCCCNN+OOO-OHHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s10;s6;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;.366,-1.366,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.799,-1.116,0;-1.75,-3.0311,0;

Duplicates DB04527_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04527_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04527_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04527_p7.sdf

Formula	C₄H₈N₂O₄
MW	148.12
InChIKey	VQTLPSCRBFYDNX-HLIGSOASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.13
logP	-2.772
PSA	128.26
MR	31.1481
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.45461
PM7_Total_Energy_ev	-2153.02546
PM7_Electronic_Energy_ev	-9940.15348
PM7_Dipole_Debye	6.77022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.23
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	157.9
PM7_COSMO_Volue_cubic_ang	155.48
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	10.23
PM7_Energy_Gap_ev	10.26
PM7_Global_Hardness_ev	5.13
PM7_Global_Softness_ev	0.1949317738791423
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.2825
PM7_Electrophilicity_ev	2.5350877192982457
OPENEYE_Name	(2~{S},3~{S})-4-amino-2-azaniumyl-3-hydroxy-4-oxo-butanoate
SMILES	C(=O)(C(C(C(=O)[O-])[NH3+])O)N
Canonical_SMILES	NC(=O)[C@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/f/h5H,6H2
InChI_3D	1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p+1/t1-,2-/m0/s1
AuxInfo	1/1/N:4,3,1,2,6,5,10,7,8,9/E:(9,10)/F:m/E:m/rA:18cCCCCNN+OOO-OHHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s10;s6;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;.366,-1.366,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.799,-1.116,0;-1.75,-3.0311,0;
Duplicates	DB04527_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04527_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04527_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04527_p7.sdf