CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04396 (4711)

Formula C₁₂H₂₂O₁₀S

MW 358.36

InChIKey SYKYBMOFPMXDRQ-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 -3.81

logP -4.6806

PSA 205.6

MR 74.6254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.91218

PM7_Total_Energy_ev -4900.47055

PM7_Electronic_Energy_ev -36454.27801

PM7_Dipole_Debye 3.87565

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 323.72

PM7_COSMO_Volue_cubic_ang 390.42

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.457111062463514

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

SMILES C1(C(C(OC(C1O)SC2C(C(C(C(O2)CO)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

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

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

AuxInfo 1/0/N:11,12,7,8,3,4,1,2,5,6,9,10,21,22,17,18,15,16,19,20,13,14,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:45cCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s11;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;4.2446,.7989,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;4.7374,.7141,0;

Duplicates DB04396

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04396.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04396.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04396.sdf

Formula	C₁₂H₂₂O₁₀S
MW	358.36
InChIKey	SYKYBMOFPMXDRQ-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	-3.81
logP	-4.6806
PSA	205.6
MR	74.6254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.91218
PM7_Total_Energy_ev	-4900.47055
PM7_Electronic_Energy_ev	-36454.27801
PM7_Dipole_Debye	3.87565
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	323.72
PM7_COSMO_Volue_cubic_ang	390.42
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.457111062463514
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)SC2C(C(C(C(O2)CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2
InChI_3D	1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,3,4,1,2,5,6,9,10,21,22,17,18,15,16,19,20,13,14,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:45cCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s11;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;4.2446,.7989,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;4.7374,.7141,0;
Duplicates	DB04396
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04396.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04396.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04396.sdf