CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03263 (3545)

Formula C₁₂H₂₂O₁₀S

MW 358.36

InChIKey VDQIIPZYLPYPNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.38

logP -4.6806

PSA 205.6

MR 74.6254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.64838

PM7_Total_Energy_ev -4900.07153

PM7_Electronic_Energy_ev -36418.54431

PM7_Dipole_Debye 6.50805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 326.58

PM7_COSMO_Volue_cubic_ang 391.96

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.6229205457930873

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

SMILES C1(C(C(OC(C1O)SC2C(C(C(OC2CO)O)O)O)CO)O)O

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

InChI 1/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2

InChI_3D 1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

AuxInfo 1/0/N:11,12,7,8,3,1,2,4,5,6,9,10,21,22,17,15,16,18,19,20,13,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s6;s4;s5;s7;s8;s8s9;s7s10;s1;s2;s3;s4;s5;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;2.6872,3.578,0;3.5592,5.0779,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8028,2.2296,0;3.5622,4.0728,0;0,2.0104,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;4.1594,6.7218,0;-1.8182,4.0831,0;4.4403,1.4592,0;1.2132,2.441,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;2.364,3.1965,0;4.0517,4.9916,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1881,2.5484,0;3.4176,1.9109,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;4.6519,6.8081,0;-2.311,4.168,0;4.9333,1.5426,0;

Duplicates DB03263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03263.sdf

Formula	C₁₂H₂₂O₁₀S
MW	358.36
InChIKey	VDQIIPZYLPYPNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.38
logP	-4.6806
PSA	205.6
MR	74.6254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.64838
PM7_Total_Energy_ev	-4900.07153
PM7_Electronic_Energy_ev	-36418.54431
PM7_Dipole_Debye	6.50805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	326.58
PM7_COSMO_Volue_cubic_ang	391.96
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.6229205457930873
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)SC2C(C(C(OC2CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
InChI_3D	1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,3,1,2,4,5,6,9,10,21,22,17,15,16,18,19,20,13,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s6;s4;s5;s7;s8;s8s9;s7s10;s1;s2;s3;s4;s5;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;2.6872,3.578,0;3.5592,5.0779,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8028,2.2296,0;3.5622,4.0728,0;0,2.0104,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;4.1594,6.7218,0;-1.8182,4.0831,0;4.4403,1.4592,0;1.2132,2.441,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;2.364,3.1965,0;4.0517,4.9916,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1881,2.5484,0;3.4176,1.9109,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;4.6519,6.8081,0;-2.311,4.168,0;4.9333,1.5426,0;
Duplicates	DB03263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03263.sdf