CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03981 (4273)

Formula C₆H₈O₉S

MW 256.18

InChIKey VJIMUKBSNUBECH-CLBBIOQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP -1.0668

PSA 158.97

MR 45.1692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.46536

PM7_Total_Energy_ev -3678.79261

PM7_Electronic_Energy_ev -20217.95858

PM7_Dipole_Debye 5.09648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.309

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 227.21

PM7_COSMO_Volue_cubic_ang 239.02

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 10.309

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -5.617

PM7_Electronigativity_ev 5.617

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 3.362179134697357

OPENEYE_Name (2~{R},3~{R},4~{S})-2,4-dihydroxy-3-sulfooxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

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

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

InChI 1/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/f/h8,11H

InChI_3D 1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1

AuxInfo 1/1/N:1,4,2,5,3,6,12,7,11,13,8,9,14,10,15,16/E:(8,9)(11,12,13)/F:1,4,2,5,3,6,12,11,7,13,14,8,9,10,15,16/E:(12,13)/CRV:16.6/rA:24cCCCCCCOOOOOOOOOSHHHHHHHH/rB:d1;s2;s1;s4;s5;d3;;;s2s6;s3;s4;s6;;s5;d8d9s14s15;s1;s4;s5;s6;s11;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-1.7379,3.0001,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;1.2132,2.441,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.9521,-1.8113,0;.8933,2.8253,0;4.7326,1.6148,0;

Duplicates DB03981

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03981.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03981.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03981.sdf

Formula	C₆H₈O₉S
MW	256.18
InChIKey	VJIMUKBSNUBECH-CLBBIOQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	-1.0668
PSA	158.97
MR	45.1692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.46536
PM7_Total_Energy_ev	-3678.79261
PM7_Electronic_Energy_ev	-20217.95858
PM7_Dipole_Debye	5.09648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.309
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	227.21
PM7_COSMO_Volue_cubic_ang	239.02
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	10.309
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-5.617
PM7_Electronigativity_ev	5.617
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	3.362179134697357
OPENEYE_Name	(2~{R},3~{R},4~{S})-2,4-dihydroxy-3-sulfooxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O
InChI	1/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/f/h8,11H
InChI_3D	1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1
AuxInfo	1/1/N:1,4,2,5,3,6,12,7,11,13,8,9,14,10,15,16/E:(8,9)(11,12,13)/F:1,4,2,5,3,6,12,11,7,13,14,8,9,10,15,16/E:(12,13)/CRV:16.6/rA:24cCCCCCCOOOOOOOOOSHHHHHHHH/rB:d1;s2;s1;s4;s5;d3;;;s2s6;s3;s4;s6;;s5;d8d9s14s15;s1;s4;s5;s6;s11;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-1.7379,3.0001,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;1.2132,2.441,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.9521,-1.8113,0;.8933,2.8253,0;4.7326,1.6148,0;
Duplicates	DB03981
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03981.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03981.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03981.sdf