CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04781 (5114)

Formula C₅H₁₀O₃

MW 118.13

InChIKey PHOJOSOUIAQEDH-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 5

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 -0.65

logP 0.2336

PSA 57.53

MR 29.0826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.8844

PM7_Total_Energy_ev -1635.82968

PM7_Electronic_Energy_ev -6704.45436

PM7_Dipole_Debye 0.3701

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.728

PM7_LUMO_Energy_ev 0.701

PM7_COSMO_Area_square_ang 161.39

PM7_COSMO_Volue_cubic_ang 149.87

PM7_Electron_Affinity_ev -0.701

PM7_Ionization_Energy_ev 10.728

PM7_Energy_Gap_ev 11.429

PM7_Global_Hardness_ev 5.7145

PM7_Global_Softness_ev 0.17499343774608453

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.428625

PM7_Electrophilicity_ev 2.199245975150932

OPENEYE_Name 5-hydroxypentanoic acid

SMILES C(=O)(CCCCO)O

Canonical_SMILES OCCCCC(=O)O

InChI 1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)

AuxInfo 1/1/N:3,4,2,5,1,8,6,7/E:(7,8)/F:3,4,2,5,1,8,7,6/rA:18nCCCCCOOOHHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-2.25,-4.7631,0;

Duplicates DB04781

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04781.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04781.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04781.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	PHOJOSOUIAQEDH-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	5
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	-0.65
logP	0.2336
PSA	57.53
MR	29.0826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.8844
PM7_Total_Energy_ev	-1635.82968
PM7_Electronic_Energy_ev	-6704.45436
PM7_Dipole_Debye	0.3701
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.728
PM7_LUMO_Energy_ev	0.701
PM7_COSMO_Area_square_ang	161.39
PM7_COSMO_Volue_cubic_ang	149.87
PM7_Electron_Affinity_ev	-0.701
PM7_Ionization_Energy_ev	10.728
PM7_Energy_Gap_ev	11.429
PM7_Global_Hardness_ev	5.7145
PM7_Global_Softness_ev	0.17499343774608453
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.428625
PM7_Electrophilicity_ev	2.199245975150932
OPENEYE_Name	5-hydroxypentanoic acid
SMILES	C(=O)(CCCCO)O
Canonical_SMILES	OCCCCC(=O)O
InChI	1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
AuxInfo	1/1/N:3,4,2,5,1,8,6,7/E:(7,8)/F:3,4,2,5,1,8,7,6/rA:18nCCCCCOOOHHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-2.25,-4.7631,0;
Duplicates	DB04781
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04781.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04781.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04781.sdf