CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09072_m1 (8719)

Formula C₄H₇O₃

MW 103.1

InChIKey SJZRECIVHVDYJC-ZMFMDUOKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP -0.1565

PSA 57.53

MR 24.2756

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.98692

PM7_Total_Energy_ev -1473.71797

PM7_Electronic_Energy_ev -5385.55937

PM7_Dipole_Debye 11.11678

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.401

PM7_LUMO_Energy_ev 5.773

PM7_COSMO_Area_square_ang 138.9

PM7_COSMO_Volue_cubic_ang 125.61

PM7_Electron_Affinity_ev -5.773

PM7_Ionization_Energy_ev 4.401

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev 0.686

PM7_Electronigativity_ev -0.686

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 0.04625476705327305

OPENEYE_Name 4-hydroxybutanoate

SMILES C(=O)(CCCO)[O-]

Canonical_SMILES OCCCC(=O)O

InChI 1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1/fC4H7O3/q-1

InChI_3D 1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

AuxInfo 1/1/N:3,2,4,1,7,5,6/E:(6,7)/F:m/E:m/rA:14nCCCCO-OOHHHHHHH/rB:s1;s2;s3;s1;d1;s4;s2;s2;s3;s3;s4;s4;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;

Duplicates DB09072_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09072_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09072_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09072_m1.sdf

Formula	C₄H₇O₃
MW	103.1
InChIKey	SJZRECIVHVDYJC-ZMFMDUOKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	-0.1565
PSA	57.53
MR	24.2756
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.98692
PM7_Total_Energy_ev	-1473.71797
PM7_Electronic_Energy_ev	-5385.55937
PM7_Dipole_Debye	11.11678
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.401
PM7_LUMO_Energy_ev	5.773
PM7_COSMO_Area_square_ang	138.9
PM7_COSMO_Volue_cubic_ang	125.61
PM7_Electron_Affinity_ev	-5.773
PM7_Ionization_Energy_ev	4.401
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	0.686
PM7_Electronigativity_ev	-0.686
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	0.04625476705327305
OPENEYE_Name	4-hydroxybutanoate
SMILES	C(=O)(CCCO)[O-]
Canonical_SMILES	OCCCC(=O)O
InChI	1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1/fC4H7O3/q-1
InChI_3D	1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
AuxInfo	1/1/N:3,2,4,1,7,5,6/E:(6,7)/F:m/E:m/rA:14nCCCCO-OOHHHHHHH/rB:s1;s2;s3;s1;d1;s4;s2;s2;s3;s3;s4;s4;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;
Duplicates	DB09072_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09072_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09072_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09072_m1.sdf