CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01648 (1889)

Formula C₇H₁₄O₅S

MW 210.24

InChIKey PFROTWRHYMLGHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP -1.6298

PSA 117.95

MR 47.2334

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.4586

PM7_Total_Energy_ev -2701.63027

PM7_Electronic_Energy_ev -15368.10972

PM7_Dipole_Debye 2.49636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 218.89

PM7_COSMO_Volue_cubic_ang 237.28

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.7826123460410557

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-sulfanyl-tetrahydropyran-3,4-diol

SMILES C1(C(C(OC(C1S)CO)OC)O)O

Canonical_SMILES CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S

InChI 1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3

InChI_3D 1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1

AuxInfo 1/0/N:6,7,4,1,2,3,5,11,9,10,12,8,13/rA:27cCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;;s4;s4s5;s1;s2;s7;s5s6;s3;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5748,1.0198,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8182,4.0831,0;-2.5903,1.1954,0;2.5912,.7997,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.4983,4.4674,0;2.9122,.4164,0;

Duplicates DB01648;DB03406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01648.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01648.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01648.sdf

Formula	C₇H₁₄O₅S
MW	210.24
InChIKey	PFROTWRHYMLGHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	-1.6298
PSA	117.95
MR	47.2334
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.4586
PM7_Total_Energy_ev	-2701.63027
PM7_Electronic_Energy_ev	-15368.10972
PM7_Dipole_Debye	2.49636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	218.89
PM7_COSMO_Volue_cubic_ang	237.28
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.7826123460410557
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-sulfanyl-tetrahydropyran-3,4-diol
SMILES	C1(C(C(OC(C1S)CO)OC)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S
InChI	1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3
InChI_3D	1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1
AuxInfo	1/0/N:6,7,4,1,2,3,5,11,9,10,12,8,13/rA:27cCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;;s4;s4s5;s1;s2;s7;s5s6;s3;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5748,1.0198,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8182,4.0831,0;-2.5903,1.1954,0;2.5912,.7997,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.4983,4.4674,0;2.9122,.4164,0;
Duplicates	DB01648;DB03406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01648.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01648.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01648.sdf