CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03051 (3326)

Formula C₅H₈O₃

MW 116.12

InChIKey UJJLJRQIPMGXEZ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.25

PSA 46.53

MR 26.8918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.78386

PM7_Total_Energy_ev -1608.21568

PM7_Electronic_Energy_ev -6867.51096

PM7_Dipole_Debye 3.12676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 142.07

PM7_COSMO_Volue_cubic_ang 135.95

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 10.878

PM7_Global_Hardness_ev 5.439

PM7_Global_Softness_ev 0.18385732671446958

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.35975

PM7_Electrophilicity_ev 2.0332973892259605

OPENEYE_Name (2~{R})-tetrahydrofuran-2-carboxylic acid

SMILES C(=O)(C1CCCO1)O

Canonical_SMILES OC(=O)[C@H]1CCCO1

InChI 1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,8,7/E:(6,7)/F:2,3,4,5,1,8,6,7/rA:16cCCCCCOOOHHHHHHHH/rB:;s2;s2;s1s3;d1;s4s5;s1;s2;s2;s3;s3;s4;s4;s5;s8;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8142,1.8162,0;.5008,1.5426,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.5656,3.1166,0;

Duplicates DB03051

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03051.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03051.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03051.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	UJJLJRQIPMGXEZ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.25
PSA	46.53
MR	26.8918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.78386
PM7_Total_Energy_ev	-1608.21568
PM7_Electronic_Energy_ev	-6867.51096
PM7_Dipole_Debye	3.12676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	142.07
PM7_COSMO_Volue_cubic_ang	135.95
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	10.878
PM7_Global_Hardness_ev	5.439
PM7_Global_Softness_ev	0.18385732671446958
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.35975
PM7_Electrophilicity_ev	2.0332973892259605
OPENEYE_Name	(2~{R})-tetrahydrofuran-2-carboxylic acid
SMILES	C(=O)(C1CCCO1)O
Canonical_SMILES	OC(=O)[C@H]1CCCO1
InChI	1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,8,7/E:(6,7)/F:2,3,4,5,1,8,6,7/rA:16cCCCCCOOOHHHHHHHH/rB:;s2;s2;s1s3;d1;s4s5;s1;s2;s2;s3;s3;s4;s4;s5;s8;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8142,1.8162,0;.5008,1.5426,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.5656,3.1166,0;
Duplicates	DB03051
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03051.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03051.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03051.sdf