CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02837 (3108)

Formula C₆H₁₂O₉S

MW 260.22

InChIKey LOTQRUGOUKUSEY-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.16

logP -2.3135

PSA 162.13

MR 46.195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.57689

PM7_Total_Energy_ev -3733.06877

PM7_Electronic_Energy_ev -22271.9072

PM7_Dipole_Debye 6.1673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.686

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 230.78

PM7_COSMO_Volue_cubic_ang 255.47

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 10.686

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -5.565

PM7_Electronigativity_ev 5.565

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 3.023747803163445

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate

SMILES C1(C(C(OC(C1O)O)CO)OS(=O)(=O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O)O

InChI 1/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1

AuxInfo 1/1/N:6,4,1,3,2,5,13,10,11,12,7,8,14,9,15,16/E:(11,12,13)/F:6,4,1,3,2,5,13,10,11,12,14,7,8,9,15,16/E:(12,13)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s4s5;s1;s3;s5;s6;;s2;d7d8s14s15;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1433,-3.0288,0;-1.4629,-1.1481,0;-1.8031,-2.0885,0;-.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;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;-1.8211,-3.4112,0;

Duplicates DB02837

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02837.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02837.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02837.sdf

Formula	C₆H₁₂O₉S
MW	260.22
InChIKey	LOTQRUGOUKUSEY-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.16
logP	-2.3135
PSA	162.13
MR	46.195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.57689
PM7_Total_Energy_ev	-3733.06877
PM7_Electronic_Energy_ev	-22271.9072
PM7_Dipole_Debye	6.1673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.686
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	230.78
PM7_COSMO_Volue_cubic_ang	255.47
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	10.686
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-5.565
PM7_Electronigativity_ev	5.565
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	3.023747803163445
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
SMILES	C1(C(C(OC(C1O)O)CO)OS(=O)(=O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O)O
InChI	1/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1
AuxInfo	1/1/N:6,4,1,3,2,5,13,10,11,12,7,8,14,9,15,16/E:(11,12,13)/F:6,4,1,3,2,5,13,10,11,12,14,7,8,9,15,16/E:(12,13)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s4s5;s1;s3;s5;s6;;s2;d7d8s14s15;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1433,-3.0288,0;-1.4629,-1.1481,0;-1.8031,-2.0885,0;-.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;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;-1.8211,-3.4112,0;
Duplicates	DB02837
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02837.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02837.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02837.sdf