CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04155 (4457)

Formula C₁₂H₂₁FO₁₀

MW 344.29

InChIKey KWMZPXRIEZDXAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.09

logP -4.42

PSA 169.3

MR 67.0086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.71339

PM7_Total_Energy_ev -5175.45817

PM7_Electronic_Energy_ev -37635.74037

PM7_Dipole_Debye 5.32132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 314.28

PM7_COSMO_Volue_cubic_ang 365.28

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 10.745

PM7_Global_Hardness_ev 5.3725

PM7_Global_Softness_ev 0.18613308515588645

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.343125

PM7_Electrophilicity_ev 2.398404118194509

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

SMILES C1(C(C(OC(C1O)O)CO)OC2C(C(C(C(O2)CO)O)O)F)O

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

InChI 1/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2

InChI_3D 1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

AuxInfo 1/0/N:11,12,7,8,6,3,2,1,5,4,9,10,23,20,21,17,16,15,18,19,14,13,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s4;s5;s6;s7;s8;s7s10;s8s9;s1;s2;s3;s5;s9;s11;s12;s4s10;s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;-2.6617,-3.5962,0;-3.5321,-3.1038,0;-.8675,.4975,0;.8675,.4975,0;-1.7972,-3.0937,0;-3.538,-2.0987,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8031,-2.0885,0;-4.1527,-.4601,0;-1.4725,3.1448,0;-2.6735,-1.5859,0;0,2.0104,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;-4.1178,-4.7529,0;2.5912,.7997,0;1.2132,2.441,0;-4.5039,.4762,0;-1.8182,4.0831,0;-1.4629,-1.1481,0;-.8132,-2.9152,0;-.321,-.3833,0;-2.9805,-3.9814,0;-4.0251,-3.0204,0;-1.36,.5838,0;1.0376,.0273,0;-1.6243,-3.5628,0;-4.0297,-2.1893,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.3103,-2.1734,0;-4.6208,-.6357,0;-3.6845,-.2845,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.699,-5.402,0;-4.6095,-4.8436,0;2.9122,.4164,0;.8933,2.8253,0;-4.9971,.5582,0;-2.311,4.168,0;

Duplicates DB04155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04155.sdf

Formula	C₁₂H₂₁FO₁₀
MW	344.29
InChIKey	KWMZPXRIEZDXAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.09
logP	-4.42
PSA	169.3
MR	67.0086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.71339
PM7_Total_Energy_ev	-5175.45817
PM7_Electronic_Energy_ev	-37635.74037
PM7_Dipole_Debye	5.32132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	314.28
PM7_COSMO_Volue_cubic_ang	365.28
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	10.745
PM7_Global_Hardness_ev	5.3725
PM7_Global_Softness_ev	0.18613308515588645
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.343125
PM7_Electrophilicity_ev	2.398404118194509
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol
SMILES	C1(C(C(OC(C1O)O)CO)OC2C(C(C(C(O2)CO)O)O)F)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1F)O)O)O)O
InChI	1/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2
InChI_3D	1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,6,3,2,1,5,4,9,10,23,20,21,17,16,15,18,19,14,13,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s4;s5;s6;s7;s8;s7s10;s8s9;s1;s2;s3;s5;s9;s11;s12;s4s10;s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;-2.6617,-3.5962,0;-3.5321,-3.1038,0;-.8675,.4975,0;.8675,.4975,0;-1.7972,-3.0937,0;-3.538,-2.0987,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8031,-2.0885,0;-4.1527,-.4601,0;-1.4725,3.1448,0;-2.6735,-1.5859,0;0,2.0104,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;-4.1178,-4.7529,0;2.5912,.7997,0;1.2132,2.441,0;-4.5039,.4762,0;-1.8182,4.0831,0;-1.4629,-1.1481,0;-.8132,-2.9152,0;-.321,-.3833,0;-2.9805,-3.9814,0;-4.0251,-3.0204,0;-1.36,.5838,0;1.0376,.0273,0;-1.6243,-3.5628,0;-4.0297,-2.1893,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.3103,-2.1734,0;-4.6208,-.6357,0;-3.6845,-.2845,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.699,-5.402,0;-4.6095,-4.8436,0;2.9122,.4164,0;.8933,2.8253,0;-4.9971,.5582,0;-2.311,4.168,0;
Duplicates	DB04155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04155.sdf