CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02879 (3154)

Formula C₆H₁₂O₁₂S₂

MW 340.27

InChIKey ORUZACWROKWTRH-XIMAAISONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.95

logP -1.4056

PSA 213.88

MR 56.654

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.70533

PM7_Total_Energy_ev -4796.10854

PM7_Electronic_Energy_ev -31584.07776

PM7_Dipole_Debye 6.16197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 270.21

PM7_COSMO_Volue_cubic_ang 311.42

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 10.282

PM7_Global_Hardness_ev 5.141

PM7_Global_Softness_ev 0.19451468585878234

PM7_Chemical_Potential_ev -5.952

PM7_Electronigativity_ev 5.952

PM7_Back_Donation_Energy_ev -1.28525

PM7_Electrophilicity_ev 3.445468196848862

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

SMILES C1(C(C(OC(C1OS(=O)(=O)O)O)CO)O)OS(=O)(=O)O

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

InChI 1/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/f/h10,13H

InChI_3D 1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1

AuxInfo 1/1/N:6,4,2,1,3,5,14,12,13,7,8,15,9,10,16,11,17,18,19,20/E:(10,11,12)(13,14,15)/F:6,4,2,1,3,5,14,12,13,15,7,8,16,9,10,11,17,18,19,20/E:(11,12)(14,15)/CRV:19.6,20.6/rA:32cCCCCCCOOOOOOOOOOOOSSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s4s5;s2;s5;s6;;;s1;s3;d7d8s15s17;d9d10s16s18;s1;s2;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.5323,-1.4663,0;.999,-2.7504,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-1.4629,-1.1481,0;1.2132,2.441,0;-1.8182,4.0831,0;2.4077,-2.875,0;4.5612,1.1451,0;1.1236,-1.3417,0;2.5912,.7997,0;1.7656,-2.1083,0;3.5762,.9724,0;-.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;-1.9551,-1.2359,0;.8933,2.8253,0;-2.311,4.168,0;2.9002,-2.7887,0;4.7326,1.6148,0;

Duplicates DB02879

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02879.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02879.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02879.sdf

Formula	C₆H₁₂O₁₂S₂
MW	340.27
InChIKey	ORUZACWROKWTRH-XIMAAISONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.95
logP	-1.4056
PSA	213.88
MR	56.654
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.70533
PM7_Total_Energy_ev	-4796.10854
PM7_Electronic_Energy_ev	-31584.07776
PM7_Dipole_Debye	6.16197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	270.21
PM7_COSMO_Volue_cubic_ang	311.42
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	10.282
PM7_Global_Hardness_ev	5.141
PM7_Global_Softness_ev	0.19451468585878234
PM7_Chemical_Potential_ev	-5.952
PM7_Electronigativity_ev	5.952
PM7_Back_Donation_Energy_ev	-1.28525
PM7_Electrophilicity_ev	3.445468196848862
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate
SMILES	C1(C(C(OC(C1OS(=O)(=O)O)O)CO)O)OS(=O)(=O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)OS(=O)(=O)O
InChI	1/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/f/h10,13H
InChI_3D	1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1
AuxInfo	1/1/N:6,4,2,1,3,5,14,12,13,7,8,15,9,10,16,11,17,18,19,20/E:(10,11,12)(13,14,15)/F:6,4,2,1,3,5,14,12,13,15,7,8,16,9,10,11,17,18,19,20/E:(11,12)(14,15)/CRV:19.6,20.6/rA:32cCCCCCCOOOOOOOOOOOOSSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s4s5;s2;s5;s6;;;s1;s3;d7d8s15s17;d9d10s16s18;s1;s2;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.5323,-1.4663,0;.999,-2.7504,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-1.4629,-1.1481,0;1.2132,2.441,0;-1.8182,4.0831,0;2.4077,-2.875,0;4.5612,1.1451,0;1.1236,-1.3417,0;2.5912,.7997,0;1.7656,-2.1083,0;3.5762,.9724,0;-.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;-1.9551,-1.2359,0;.8933,2.8253,0;-2.311,4.168,0;2.9002,-2.7887,0;4.7326,1.6148,0;
Duplicates	DB02879
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02879.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02879.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02879.sdf