CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01862 (2098)

Formula C₉H₁₈O₅S

MW 238.3

InChIKey BPHPUYQFMNQIOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

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 -0.52

logP -1.0721

PSA 115.45

MR 56.5862

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.61345

PM7_Total_Energy_ev -3002.03919

PM7_Electronic_Energy_ev -18904.71164

PM7_Dipole_Debye 3.83105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 247.83

PM7_COSMO_Volue_cubic_ang 281

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.150251856794708

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

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

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

InChI 1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3

InChI_3D 1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

AuxInfo 1/0/N:6,7,8,9,4,2,1,3,5,14,12,11,13,10,15/E:(1,2)/rA:33cCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6s7;s4s5;s1;s2;s3;s8;s5s9;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;.6206,3.7251,0;-1.4725,3.1448,0;1.5589,3.3794,0;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;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB01862

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01862.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01862.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01862.sdf

Formula	C₉H₁₈O₅S
MW	238.3
InChIKey	BPHPUYQFMNQIOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
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	-0.52
logP	-1.0721
PSA	115.45
MR	56.5862
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.61345
PM7_Total_Energy_ev	-3002.03919
PM7_Electronic_Energy_ev	-18904.71164
PM7_Dipole_Debye	3.83105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	247.83
PM7_COSMO_Volue_cubic_ang	281
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.150251856794708
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)SC(C)C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3
InChI_3D	1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
AuxInfo	1/0/N:6,7,8,9,4,2,1,3,5,14,12,11,13,10,15/E:(1,2)/rA:33cCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6s7;s4s5;s1;s2;s3;s8;s5s9;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;.6206,3.7251,0;-1.4725,3.1448,0;1.5589,3.3794,0;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;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB01862
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01862.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01862.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01862.sdf