CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01981 (2230)

Formula C₆H₁₀O₈S

MW 242.2

InChIKey BBGPRYFPTZDJIZ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP -1.2679

PSA 130.9

MR 42.8424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.13163

PM7_Total_Energy_ev -3410.38979

PM7_Electronic_Energy_ev -19588.1089

PM7_Dipole_Debye 3.26413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.499

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 211.97

PM7_COSMO_Volue_cubic_ang 231.44

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 10.499

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -5.461

PM7_Electronigativity_ev 5.461

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 2.9597579396585947

OPENEYE_Name [(1~{R},3~{S},4~{R},5~{S},8~{S})-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate

SMILES C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)O)O

Canonical_SMILES O[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)O)[C@H]2O

InChI 1/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/f/h9H

InChI_3D 1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,11,12,7,8,13,9,10,14,15/E:(9,10,11)/F:1,2,4,3,5,6,11,12,13,7,8,9,10,14,15/E:(10,11)/CRV:15.6/rA:25cCCCCCCOOOOOOOOSHHHHHHHHHH/rB:s1;;s2s3;s3;s5;;;s1s3;s2s6;s4;s6;;s5;d7d8s13s14;s1;s1;s2;s3;s4;s5;s6;s11;s12;s13;/rC:-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;-.9053,-.0567,0;-.5,-.866,0;;2.4262,-.8669,0;1.7421,-2.7463,0;-2.4554,-.4956,0;-.5,.8716,0;.4404,1.062,0;1.3427,1.1224,0;3.0238,-2.1486,0;1.1445,-1.4645,0;2.0841,-1.8066,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;-.5421,-.4003,0;-.5868,-1.3584,0;.3827,-.3218,0;.3558,1.5548,0;1.8122,.9505,0;3.4069,-1.8272,0;

Duplicates DB01981

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01981.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01981.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01981.sdf

Formula	C₆H₁₀O₈S
MW	242.2
InChIKey	BBGPRYFPTZDJIZ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	-1.2679
PSA	130.9
MR	42.8424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.13163
PM7_Total_Energy_ev	-3410.38979
PM7_Electronic_Energy_ev	-19588.1089
PM7_Dipole_Debye	3.26413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.499
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	211.97
PM7_COSMO_Volue_cubic_ang	231.44
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	10.499
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-5.461
PM7_Electronigativity_ev	5.461
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	2.9597579396585947
OPENEYE_Name	[(1~{R},3~{S},4~{R},5~{S},8~{S})-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate
SMILES	C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)O)O
Canonical_SMILES	O[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)O)[C@H]2O
InChI	1/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/f/h9H
InChI_3D	1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,11,12,7,8,13,9,10,14,15/E:(9,10,11)/F:1,2,4,3,5,6,11,12,13,7,8,9,10,14,15/E:(10,11)/CRV:15.6/rA:25cCCCCCCOOOOOOOOSHHHHHHHHHH/rB:s1;;s2s3;s3;s5;;;s1s3;s2s6;s4;s6;;s5;d7d8s13s14;s1;s1;s2;s3;s4;s5;s6;s11;s12;s13;/rC:-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;-.9053,-.0567,0;-.5,-.866,0;;2.4262,-.8669,0;1.7421,-2.7463,0;-2.4554,-.4956,0;-.5,.8716,0;.4404,1.062,0;1.3427,1.1224,0;3.0238,-2.1486,0;1.1445,-1.4645,0;2.0841,-1.8066,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;-.5421,-.4003,0;-.5868,-1.3584,0;.3827,-.3218,0;.3558,1.5548,0;1.8122,.9505,0;3.4069,-1.8272,0;
Duplicates	DB01981
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01981.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01981.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01981.sdf