CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01440 (1616)

Formula C₄H₈O₃

MW 104.11

InChIKey SJZRECIVHVDYJC-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.1565

PSA 57.53

MR 24.2756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.90308

PM7_Total_Energy_ev -1485.82592

PM7_Electronic_Energy_ev -5599.01565

PM7_Dipole_Debye 3.48528

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.798

PM7_LUMO_Energy_ev 0.685

PM7_COSMO_Area_square_ang 141.49

PM7_COSMO_Volue_cubic_ang 128.15

PM7_Electron_Affinity_ev -0.685

PM7_Ionization_Energy_ev 10.798

PM7_Energy_Gap_ev 11.483

PM7_Global_Hardness_ev 5.7415

PM7_Global_Softness_ev 0.1741705129321606

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.435375

PM7_Electrophilicity_ev 2.2266125794652964

OPENEYE_Name 4-hydroxybutanoic acid

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)/f/h6H

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:3,2,4,1,7,6,5/rA:15nCCCCOOOHHHHHHHH/rB:s1;s2;s3;d1;s1;s4;s2;s2;s3;s3;s4;s4;s6;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-1.75,-3.8971,0;

Duplicates DB01440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01440.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	SJZRECIVHVDYJC-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.1565
PSA	57.53
MR	24.2756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.90308
PM7_Total_Energy_ev	-1485.82592
PM7_Electronic_Energy_ev	-5599.01565
PM7_Dipole_Debye	3.48528
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.798
PM7_LUMO_Energy_ev	0.685
PM7_COSMO_Area_square_ang	141.49
PM7_COSMO_Volue_cubic_ang	128.15
PM7_Electron_Affinity_ev	-0.685
PM7_Ionization_Energy_ev	10.798
PM7_Energy_Gap_ev	11.483
PM7_Global_Hardness_ev	5.7415
PM7_Global_Softness_ev	0.1741705129321606
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.435375
PM7_Electrophilicity_ev	2.2266125794652964
OPENEYE_Name	4-hydroxybutanoic acid
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)/f/h6H
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:3,2,4,1,7,6,5/rA:15nCCCCOOOHHHHHHHH/rB:s1;s2;s3;d1;s1;s4;s2;s2;s3;s3;s4;s4;s6;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-1.75,-3.8971,0;
Duplicates	DB01440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01440.sdf