CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13359_m1_p0 (11103)

Formula C₄H₆NO₄

MW 132.1

InChIKey CKLJMWTZIZZHCS-YHWHCIEONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.36

logP -0.4267

PSA 100.62

MR 27.593

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.77216

PM7_Total_Energy_ev -1942.25583

PM7_Electronic_Energy_ev -8065.594

PM7_Dipole_Debye 5.32934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.857

PM7_LUMO_Energy_ev 4.287

PM7_COSMO_Area_square_ang 149.03

PM7_COSMO_Volue_cubic_ang 146.79

PM7_Electron_Affinity_ev -4.287

PM7_Ionization_Energy_ev 4.857

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -0.285

PM7_Electronigativity_ev 0.285

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 0.008882874015748032

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

SMILES C(=O)(C(CC(=O)O)N)[O-]

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

InChI 1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h6H/q-1

InChI_3D 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,2,1,5,8,9,6,7/E:(6,7)(8,9)/F:3,4,2,1,5,9,8,6,7/E:(8,9)/rA:15cCCCCNO-OOOHHHHHH/rB:;s2;s1s3;s4;s1;d1;d2;s2;s3;s3;s4;s5;s5;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-2.866,0;2.0981,-1.366,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;2.5311,-1.616,0;

Duplicates DB13359_m1_p0;DB13359_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13359_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13359_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13359_m1_p0.sdf

Formula	C₄H₆NO₄
MW	132.1
InChIKey	CKLJMWTZIZZHCS-YHWHCIEONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.36
logP	-0.4267
PSA	100.62
MR	27.593
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.77216
PM7_Total_Energy_ev	-1942.25583
PM7_Electronic_Energy_ev	-8065.594
PM7_Dipole_Debye	5.32934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.857
PM7_LUMO_Energy_ev	4.287
PM7_COSMO_Area_square_ang	149.03
PM7_COSMO_Volue_cubic_ang	146.79
PM7_Electron_Affinity_ev	-4.287
PM7_Ionization_Energy_ev	4.857
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-0.285
PM7_Electronigativity_ev	0.285
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	0.008882874015748032
OPENEYE_Name	(2~{S})-2-amino-4-hydroxy-4-oxo-butanoate
SMILES	C(=O)(C(CC(=O)O)N)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)N
InChI	1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h6H/q-1
InChI_3D	1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,5,8,9,6,7/E:(6,7)(8,9)/F:3,4,2,1,5,9,8,6,7/E:(8,9)/rA:15cCCCCNO-OOOHHHHHH/rB:;s2;s1s3;s4;s1;d1;d2;s2;s3;s3;s4;s5;s5;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-2.866,0;2.0981,-1.366,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;2.5311,-1.616,0;
Duplicates	DB13359_m1_p0;DB13359_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13359_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13359_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13359_m1_p0.sdf