CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15998_m1_s0_p0 (12714)

Formula C₄H₆NO₄

MW 132.1

InChIKey CKLJMWTZIZZHCS-IZUMTQGANA-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 -211.07274

PM7_Total_Energy_ev -1942.10402

PM7_Electronic_Energy_ev -8011.1907

PM7_Dipole_Debye 8.09049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.861

PM7_LUMO_Energy_ev 4.257

PM7_COSMO_Area_square_ang 150.73

PM7_COSMO_Volue_cubic_ang 146.59

PM7_Electron_Affinity_ev -4.257

PM7_Ionization_Energy_ev 4.861

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -0.302

PM7_Electronigativity_ev 0.302

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 0.0100026321561746

OPENEYE_Name (3~{R})-3-amino-4-hydroxy-4-oxo-butanoate

SMILES C(=O)(CC(C(=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/h8H/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-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(6,7)(8,9)/F:3,4,1,2,5,6,7,9,8/E:(6,7)/rA:15cCCCCNO-OOOHHHHHH/rB:;s1;s2s3;s4;s1;d1;d2;s2;s3;s3;s4;s5;s5;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.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 DB15998_m1_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15998_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15998_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15998_m1_s0_p0.sdf

Formula	C₄H₆NO₄
MW	132.1
InChIKey	CKLJMWTZIZZHCS-IZUMTQGANA-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	-211.07274
PM7_Total_Energy_ev	-1942.10402
PM7_Electronic_Energy_ev	-8011.1907
PM7_Dipole_Debye	8.09049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.861
PM7_LUMO_Energy_ev	4.257
PM7_COSMO_Area_square_ang	150.73
PM7_COSMO_Volue_cubic_ang	146.59
PM7_Electron_Affinity_ev	-4.257
PM7_Ionization_Energy_ev	4.861
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-0.302
PM7_Electronigativity_ev	0.302
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	0.0100026321561746
OPENEYE_Name	(3~{R})-3-amino-4-hydroxy-4-oxo-butanoate
SMILES	C(=O)(CC(C(=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/h8H/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-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(6,7)(8,9)/F:3,4,1,2,5,6,7,9,8/E:(6,7)/rA:15cCCCCNO-OOOHHHHHH/rB:;s1;s2s3;s4;s1;d1;d2;s2;s3;s3;s4;s5;s5;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.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	DB15998_m1_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15998_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15998_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15998_m1_s0_p0.sdf