CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02670 (2947)

Formula C₆H₁₂O₅

MW 164.16

InChIKey HDEMQQHXNOJATE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

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 -2.13

logP -2.1922

PSA 90.15

MR 34.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.64224

PM7_Total_Energy_ev -2375.76785

PM7_Electronic_Energy_ev -12150.58689

PM7_Dipole_Debye 2.14947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.383

PM7_LUMO_Energy_ev 1.398

PM7_COSMO_Area_square_ang 180.72

PM7_COSMO_Volue_cubic_ang 186.19

PM7_Electron_Affinity_ev -1.398

PM7_Ionization_Energy_ev 10.383

PM7_Energy_Gap_ev 11.781

PM7_Global_Hardness_ev 5.8905

PM7_Global_Softness_ev 0.16976487564722859

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.472625

PM7_Electrophilicity_ev 1.713144576012223

OPENEYE_Name (2~{S},3~{R},4~{S},6~{S})-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol

SMILES C1C(C(C(OC1CO)O)O)O

Canonical_SMILES OC[C@@H]1C[C@H](O)[C@H]([C@H](O1)O)O

InChI 1/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2

InChI_3D 1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m0/s1

AuxInfo 1/0/N:1,6,4,2,3,5,11,8,9,10,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s4s5;s2;s3;s5;s6;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates DB02670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02670.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	HDEMQQHXNOJATE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
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	-2.13
logP	-2.1922
PSA	90.15
MR	34.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.64224
PM7_Total_Energy_ev	-2375.76785
PM7_Electronic_Energy_ev	-12150.58689
PM7_Dipole_Debye	2.14947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.383
PM7_LUMO_Energy_ev	1.398
PM7_COSMO_Area_square_ang	180.72
PM7_COSMO_Volue_cubic_ang	186.19
PM7_Electron_Affinity_ev	-1.398
PM7_Ionization_Energy_ev	10.383
PM7_Energy_Gap_ev	11.781
PM7_Global_Hardness_ev	5.8905
PM7_Global_Softness_ev	0.16976487564722859
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.472625
PM7_Electrophilicity_ev	1.713144576012223
OPENEYE_Name	(2~{S},3~{R},4~{S},6~{S})-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol
SMILES	C1C(C(C(OC1CO)O)O)O
Canonical_SMILES	OC[C@@H]1C[C@H](O)[C@H]([C@H](O1)O)O
InChI	1/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2
InChI_3D	1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m0/s1
AuxInfo	1/0/N:1,6,4,2,3,5,11,8,9,10,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s4s5;s2;s3;s5;s6;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	DB02670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02670.sdf