CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03611_p0 (3893)

Formula C₅H₉NO₃

MW 131.13

InChIKey HLOPMQJRUIOMJO-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.83

logP 0.2587

PSA 72.55

MR 31.2392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.15666

PM7_Total_Energy_ev -1807.0685

PM7_Electronic_Energy_ev -7873.23221

PM7_Dipole_Debye 1.52125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 0.613

PM7_COSMO_Area_square_ang 167.49

PM7_COSMO_Volue_cubic_ang 160.31

PM7_Electron_Affinity_ev -0.613

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 10.104

PM7_Global_Hardness_ev 5.052

PM7_Global_Softness_ev 0.19794140934283452

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.263

PM7_Electrophilicity_ev 1.9501901227236738

OPENEYE_Name (~{Z},2~{S})-2-amino-4-methoxy-but-3-enoic acid

SMILES C(=COC)C(C(=O)O)N

Canonical_SMILES CO/C=C[C@@H](C(=O)O)N

InChI 1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1

AuxInfo 1/1/N:4,1,2,5,3,6,7,8,9/E:(7,8)/F:4,1,2,5,3,6,8,7,9/rA:18cCCCCCNOOOHHHHHHHHH/rB:w1;;;s1s3;s5;d3;s3;s2s4;s1;s2;s4;s4;s4;s5;s6;s6;s8;/rC:;-.5,-.866,0;-1,1.7321,0;-2,-1.7321,0;-.5,.866,0;.366,1.366,0;-2,1.7321,0;-.5,2.5981,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-.75,3.0311,0;

Duplicates DB03611_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	HLOPMQJRUIOMJO-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.83
logP	0.2587
PSA	72.55
MR	31.2392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.15666
PM7_Total_Energy_ev	-1807.0685
PM7_Electronic_Energy_ev	-7873.23221
PM7_Dipole_Debye	1.52125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	0.613
PM7_COSMO_Area_square_ang	167.49
PM7_COSMO_Volue_cubic_ang	160.31
PM7_Electron_Affinity_ev	-0.613
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	10.104
PM7_Global_Hardness_ev	5.052
PM7_Global_Softness_ev	0.19794140934283452
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.263
PM7_Electrophilicity_ev	1.9501901227236738
OPENEYE_Name	(~{Z},2~{S})-2-amino-4-methoxy-but-3-enoic acid
SMILES	C(=COC)C(C(=O)O)N
Canonical_SMILES	CO/C=C[C@@H](C(=O)O)N
InChI	1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1
AuxInfo	1/1/N:4,1,2,5,3,6,7,8,9/E:(7,8)/F:4,1,2,5,3,6,8,7,9/rA:18cCCCCCNOOOHHHHHHHHH/rB:w1;;;s1s3;s5;d3;s3;s2s4;s1;s2;s4;s4;s4;s5;s6;s6;s8;/rC:;-.5,-.866,0;-1,1.7321,0;-2,-1.7321,0;-.5,.866,0;.366,1.366,0;-2,1.7321,0;-.5,2.5981,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-.75,3.0311,0;
Duplicates	DB03611_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03611_p0.sdf