CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03283 (3559)

Formula C₆H₁₂O₅

MW 164.16

InChIKey SHZGCJCMOBCMKK-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 4

Unbranched_Chain 1

Chiral_Centers 5

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 -1.87

logP -2.1938

PSA 90.15

MR 34.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.04343

PM7_Total_Energy_ev -2375.71654

PM7_Electronic_Energy_ev -12380.52292

PM7_Dipole_Debye 3.62386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev 1.166

PM7_COSMO_Area_square_ang 178.24

PM7_COSMO_Volue_cubic_ang 186.07

PM7_Electron_Affinity_ev -1.166

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 11.678

PM7_Global_Hardness_ev 5.839

PM7_Global_Softness_ev 0.17126220243192328

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.45975

PM7_Electrophilicity_ev 1.8699202774447679

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyltetrahydropyran-2,3,4,5-tetrol

SMILES C1(C(C(OC(C1O)O)C)O)O

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

InChI 1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3

InChI_3D 1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1

AuxInfo 1/0/N:6,4,2,1,3,5,9,8,10,11,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s1;s2;s3;s4;s5;s6;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;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB03283;DB03485;DB03773;DB04062;DB04473

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03283.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	SHZGCJCMOBCMKK-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	4
Unbranched_Chain	1
Chiral_Centers	5
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	-1.87
logP	-2.1938
PSA	90.15
MR	34.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.04343
PM7_Total_Energy_ev	-2375.71654
PM7_Electronic_Energy_ev	-12380.52292
PM7_Dipole_Debye	3.62386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	1.166
PM7_COSMO_Area_square_ang	178.24
PM7_COSMO_Volue_cubic_ang	186.07
PM7_Electron_Affinity_ev	-1.166
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	11.678
PM7_Global_Hardness_ev	5.839
PM7_Global_Softness_ev	0.17126220243192328
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.45975
PM7_Electrophilicity_ev	1.8699202774447679
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyltetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)C)O)O
Canonical_SMILES	O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
InChI_3D	1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1
AuxInfo	1/0/N:6,4,2,1,3,5,9,8,10,11,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s1;s2;s3;s4;s5;s6;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;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB03283;DB03485;DB03773;DB04062;DB04473
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03283.sdf