CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04217_p0 (4526)

Formula C₄H₅NO₂

MW 99.09

InChIKey DSUAJFIEKRKPEE-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP -0.2682

PSA 63.32

MR 23.9832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.60193

PM7_Total_Energy_ev -1334.07223

PM7_Electronic_Energy_ev -4887.14893

PM7_Dipole_Debye 1.22372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 134.25

PM7_COSMO_Volue_cubic_ang 122.09

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 10.588

PM7_Global_Hardness_ev 5.294

PM7_Global_Softness_ev 0.18889308651303363

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.3235

PM7_Electrophilicity_ev 2.411485549678882

OPENEYE_Name (2~{S})-2-aminobut-3-ynoic acid

SMILES C#CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)C#C

InChI 1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:1,2,4,3,5,7,6/rA:12cCCCCNOOHHHHH/rB:t1;;s2s3;s4;d3;s3;s1;s4;s5;s5;s7;/rC:;1,0,0;3,0,0;2,0,0;2,1,0;3.5,-.866,0;3.5,.866,0;-.5,0,0;2,-.5,0;1.567,1.25,0;2.433,1.25,0;4,.866,0;

Duplicates DB04217_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p0.sdf

Formula	C₄H₅NO₂
MW	99.09
InChIKey	DSUAJFIEKRKPEE-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	-0.2682
PSA	63.32
MR	23.9832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.60193
PM7_Total_Energy_ev	-1334.07223
PM7_Electronic_Energy_ev	-4887.14893
PM7_Dipole_Debye	1.22372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	134.25
PM7_COSMO_Volue_cubic_ang	122.09
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	10.588
PM7_Global_Hardness_ev	5.294
PM7_Global_Softness_ev	0.18889308651303363
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.3235
PM7_Electrophilicity_ev	2.411485549678882
OPENEYE_Name	(2~{S})-2-aminobut-3-ynoic acid
SMILES	C#CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)C#C
InChI	1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:1,2,4,3,5,7,6/rA:12cCCCCNOOHHHHH/rB:t1;;s2s3;s4;d3;s3;s1;s4;s5;s5;s7;/rC:;1,0,0;3,0,0;2,0,0;2,1,0;3.5,-.866,0;3.5,.866,0;-.5,0,0;2,-.5,0;1.567,1.25,0;2.433,1.25,0;4,.866,0;
Duplicates	DB04217_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04217_p0.sdf