CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03859 (4152)

Formula C₆H₁₂O₅S

MW 196.22

InChIKey JUSMHIGDXPKSID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP -2.2839

PSA 128.95

MR 42.5032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.05753

PM7_Total_Energy_ev -2552.05954

PM7_Electronic_Energy_ev -13627.79396

PM7_Dipole_Debye 3.21505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 203.42

PM7_COSMO_Volue_cubic_ang 215.13

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.7233680931107456

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

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

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

InChI 1/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2

InChI_3D 1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1

AuxInfo 1/0/N:6,4,2,1,3,5,11,9,8,10,7,12/rA:24cCCCCCCOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s6;s5;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;s12;/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;-1.8182,4.0831,0;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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.8933,2.8253,0;

Duplicates DB03859

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03859.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03859.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03859.sdf

Formula	C₆H₁₂O₅S
MW	196.22
InChIKey	JUSMHIGDXPKSID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	-2.2839
PSA	128.95
MR	42.5032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.05753
PM7_Total_Energy_ev	-2552.05954
PM7_Electronic_Energy_ev	-13627.79396
PM7_Dipole_Debye	3.21505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	203.42
PM7_COSMO_Volue_cubic_ang	215.13
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.7233680931107456
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)S)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2
InChI_3D	1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
AuxInfo	1/0/N:6,4,2,1,3,5,11,9,8,10,7,12/rA:24cCCCCCCOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s6;s5;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;s12;/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;-1.8182,4.0831,0;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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.8933,2.8253,0;
Duplicates	DB03859
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03859.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03859.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03859.sdf