CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04498_p0 (4804)

Formula C₄H₇NO₃

MW 117.1

InChIKey HOSWPDPVFBCLSY-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP -0.3124

PSA 80.39

MR 26.0212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.42917

PM7_Total_Energy_ev -1657.95261

PM7_Electronic_Energy_ev -6698.68182

PM7_Dipole_Debye 2.15371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.499

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 144.28

PM7_COSMO_Volue_cubic_ang 138.44

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 10.499

PM7_Energy_Gap_ev 10.58

PM7_Global_Hardness_ev 5.29

PM7_Global_Softness_ev 0.1890359168241966

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.3225

PM7_Electrophilicity_ev 2.5646201323251416

OPENEYE_Name (2~{R})-2-amino-4-oxo-butanoic acid

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

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

InChI 1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:3,1,4,2,5,6,8,7/rA:15cCCCCNOOOHHHHHHH/rB:;s1;s2s3;s4;d1;d2;s2;s1;s3;s3;s4;s5;s5;s8;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-2.299,.0179,0;

Duplicates DB04498_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p0.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	HOSWPDPVFBCLSY-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	-0.3124
PSA	80.39
MR	26.0212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.42917
PM7_Total_Energy_ev	-1657.95261
PM7_Electronic_Energy_ev	-6698.68182
PM7_Dipole_Debye	2.15371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.499
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	144.28
PM7_COSMO_Volue_cubic_ang	138.44
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	10.499
PM7_Energy_Gap_ev	10.58
PM7_Global_Hardness_ev	5.29
PM7_Global_Softness_ev	0.1890359168241966
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.3225
PM7_Electrophilicity_ev	2.5646201323251416
OPENEYE_Name	(2~{R})-2-amino-4-oxo-butanoic acid
SMILES	C(=O)CC(C(=O)O)N
Canonical_SMILES	O=CC[C@H](C(=O)O)N
InChI	1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:3,1,4,2,5,6,8,7/rA:15cCCCCNOOOHHHHHHH/rB:;s1;s2s3;s4;d1;d2;s2;s1;s3;s3;s4;s5;s5;s8;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-2.299,.0179,0;
Duplicates	DB04498_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p0.sdf