CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04346 (4663)

Formula C₅H₁₀O₅

MW 150.13

InChIKey BVIYGXUQVXBHQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -2.2331

PSA 90.15

MR 29.8432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.42984

PM7_Total_Energy_ev -2225.81193

PM7_Electronic_Energy_ev -10992.87641

PM7_Dipole_Debye 1.8364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.607

PM7_LUMO_Energy_ev 1.46

PM7_COSMO_Area_square_ang 159.68

PM7_COSMO_Volue_cubic_ang 165.05

PM7_Electron_Affinity_ev -1.46

PM7_Ionization_Energy_ev 10.607

PM7_Energy_Gap_ev 12.067

PM7_Global_Hardness_ev 6.0335

PM7_Global_Softness_ev 0.16574127786525233

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.508375

PM7_Electrophilicity_ev 1.733397053948786

OPENEYE_Name (2~{R},4~{S})-2-methyltetrahydrofuran-2,3,3,4-tetrol

SMILES C1C(C(C(O1)(C)O)(O)O)O

Canonical_SMILES O[C@H]1CO[C@@](C1(O)O)(C)O

InChI 1/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3

InChI_3D 1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1

AuxInfo 1/0/N:5,1,2,4,3,7,10,8,9,6/E:(8,9)/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s4;s2;s3;s3;s4;s1;s1;s2;s5;s5;s5;s7;s8;s9;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;.8962,-.9944,0;2.9108,.2372,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.2234,-2.0341,0;2.1331,-.6853,0;1.3004,-1.2887,0;3.3158,.5304,0;

Duplicates DB04346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04346.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	BVIYGXUQVXBHQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-2.2331
PSA	90.15
MR	29.8432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.42984
PM7_Total_Energy_ev	-2225.81193
PM7_Electronic_Energy_ev	-10992.87641
PM7_Dipole_Debye	1.8364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.607
PM7_LUMO_Energy_ev	1.46
PM7_COSMO_Area_square_ang	159.68
PM7_COSMO_Volue_cubic_ang	165.05
PM7_Electron_Affinity_ev	-1.46
PM7_Ionization_Energy_ev	10.607
PM7_Energy_Gap_ev	12.067
PM7_Global_Hardness_ev	6.0335
PM7_Global_Softness_ev	0.16574127786525233
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.508375
PM7_Electrophilicity_ev	1.733397053948786
OPENEYE_Name	(2~{R},4~{S})-2-methyltetrahydrofuran-2,3,3,4-tetrol
SMILES	C1C(C(C(O1)(C)O)(O)O)O
Canonical_SMILES	O[C@H]1CO[C@@](C1(O)O)(C)O
InChI	1/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3
InChI_3D	1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1
AuxInfo	1/0/N:5,1,2,4,3,7,10,8,9,6/E:(8,9)/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s4;s2;s3;s3;s4;s1;s1;s2;s5;s5;s5;s7;s8;s9;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;.8962,-.9944,0;2.9108,.2372,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.2234,-2.0341,0;2.1331,-.6853,0;1.3004,-1.2887,0;3.3158,.5304,0;
Duplicates	DB04346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04346.sdf