CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01870 (2105)

Formula C₆H₁₂O₄S₂

MW 212.28

InChIKey MUOMBPNNVXJUGT-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 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -1.3464

PSA 147.52

MR 49.2704

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.40445

PM7_Total_Energy_ev -2433.51118

PM7_Electronic_Energy_ev -13358.42312

PM7_Dipole_Debye 2.11309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 210.86

PM7_COSMO_Volue_cubic_ang 233.17

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.3182592546273137

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

SMILES C1(C(C(OC(C1S)CO)S)O)O

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

InChI 1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2

InChI_3D 1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1

AuxInfo 1/0/N:6,4,1,2,3,5,10,8,9,7,11,12/rA:24cCCCCCCOOOOSSHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s4s5;s1;s2;s6;s3;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;1.8182,4.0831,0;2.5912,.7997,0;-2.5903,1.1954,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.4983,4.4674,0;2.9122,.4164,0;-2.9125,1.5778,0;

Duplicates DB01870;DB03857

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01870.sdf

Formula	C₆H₁₂O₄S₂
MW	212.28
InChIKey	MUOMBPNNVXJUGT-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	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-1.3464
PSA	147.52
MR	49.2704
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.40445
PM7_Total_Energy_ev	-2433.51118
PM7_Electronic_Energy_ev	-13358.42312
PM7_Dipole_Debye	2.11309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	210.86
PM7_COSMO_Volue_cubic_ang	233.17
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.3182592546273137
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,5-bis(sulfanyl)tetrahydropyran-3,4-diol
SMILES	C1(C(C(OC(C1S)CO)S)O)O
Canonical_SMILES	OC[C@H]1O[C@H](S)[C@@H]([C@H]([C@@H]1S)O)O
InChI	1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2
InChI_3D	1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:6,4,1,2,3,5,10,8,9,7,11,12/rA:24cCCCCCCOOOOSSHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s4s5;s1;s2;s6;s3;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;1.8182,4.0831,0;2.5912,.7997,0;-2.5903,1.1954,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.4983,4.4674,0;2.9122,.4164,0;-2.9125,1.5778,0;
Duplicates	DB01870;DB03857
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01870.sdf