CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02730 (3006)

Formula C₇H₁₄O₅S

MW 210.24

InChIKey UYUQSQYXZFSOEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

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 -2.01

logP -1.8507

PSA 115.45

MR 46.9722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.65138

PM7_Total_Energy_ev -2702.24311

PM7_Electronic_Energy_ev -15404.95639

PM7_Dipole_Debye 1.59054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 212.73

PM7_COSMO_Volue_cubic_ang 233

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.249343434049971

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-methylsulfanyl-tetrahydropyran-2,3,4-triol

SMILES C1(C(C(OC(C1SC)CO)O)O)O

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

InChI 1/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3

InChI_3D 1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1

AuxInfo 1/0/N:6,7,4,1,2,3,5,12,9,10,11,8,13/rA:27cCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;;s4;s4s5;s1;s2;s5;s7;s3s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.8375,.8429,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.8182,4.0831,0;1.8525,.6702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates DB02730

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02730.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02730.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02730.sdf

Formula	C₇H₁₄O₅S
MW	210.24
InChIKey	UYUQSQYXZFSOEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
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	-2.01
logP	-1.8507
PSA	115.45
MR	46.9722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.65138
PM7_Total_Energy_ev	-2702.24311
PM7_Electronic_Energy_ev	-15404.95639
PM7_Dipole_Debye	1.59054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	212.73
PM7_COSMO_Volue_cubic_ang	233
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.249343434049971
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-methylsulfanyl-tetrahydropyran-2,3,4-triol
SMILES	C1(C(C(OC(C1SC)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1SC)O)O
InChI	1/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3
InChI_3D	1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
AuxInfo	1/0/N:6,7,4,1,2,3,5,12,9,10,11,8,13/rA:27cCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;;s4;s4s5;s1;s2;s5;s7;s3s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.8375,.8429,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.8182,4.0831,0;1.8525,.6702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	DB02730
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02730.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02730.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02730.sdf