CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199916_s0 (2542908)

Formula C₆H₁₀F₂O₅

MW 200.14

InChIKey SHBCJQOMZTUYEL-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -1.947

PSA 90.15

MR 34.7142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.30828

PM7_Total_Energy_ev -3280.01473

PM7_Electronic_Energy_ev -16547.89998

PM7_Dipole_Debye 3.49971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev 0.797

PM7_COSMO_Area_square_ang 192.48

PM7_COSMO_Volue_cubic_ang 204.77

PM7_Electron_Affinity_ev -0.797

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 11.709

PM7_Global_Hardness_ev 5.8545

PM7_Global_Softness_ev 0.17080877957126997

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.463625

PM7_Electrophilicity_ev 2.1844996370313434

OPENEYE_Name (2~{S},4~{S},5~{S},6~{R})-3,3-difluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

SMILES C1(C(C(C(OC1CO)O)(F)F)O)O

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

InChI 1/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2

InChI_3D 1S/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2/t2-,3-,4+,5+/m1/s1

AuxInfo 1/0/N:6,3,1,2,4,5,12,13,11,8,9,10,7/E:(7,8)/rA:23cCCCCCCOOOOOFFHHHHHHHHHH/rB:s1;s1;;s2s4;s3;s3s4;s1;s2;s4;s6;s5;s5;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;-1.8182,4.0831,0;1.8525,.6702,0;1.2077,-.4429,0;-1.36,.5838,0;-.321,-.3833,0;-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;.9521,-1.8113,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates CHEMBL5199916_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.sdf

Formula	C₆H₁₀F₂O₅
MW	200.14
InChIKey	SHBCJQOMZTUYEL-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-1.947
PSA	90.15
MR	34.7142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.30828
PM7_Total_Energy_ev	-3280.01473
PM7_Electronic_Energy_ev	-16547.89998
PM7_Dipole_Debye	3.49971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	0.797
PM7_COSMO_Area_square_ang	192.48
PM7_COSMO_Volue_cubic_ang	204.77
PM7_Electron_Affinity_ev	-0.797
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	11.709
PM7_Global_Hardness_ev	5.8545
PM7_Global_Softness_ev	0.17080877957126997
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.463625
PM7_Electrophilicity_ev	2.1844996370313434
OPENEYE_Name	(2~{S},4~{S},5~{S},6~{R})-3,3-difluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(C(OC1CO)O)(F)F)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)C([C@H]([C@@H]1O)O)(F)F
InChI	1/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2
InChI_3D	1S/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2/t2-,3-,4+,5+/m1/s1
AuxInfo	1/0/N:6,3,1,2,4,5,12,13,11,8,9,10,7/E:(7,8)/rA:23cCCCCCCOOOOOFFHHHHHHHHHH/rB:s1;s1;;s2s4;s3;s3s4;s1;s2;s4;s6;s5;s5;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;-1.8182,4.0831,0;1.8525,.6702,0;1.2077,-.4429,0;-1.36,.5838,0;-.321,-.3833,0;-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;.9521,-1.8113,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	CHEMBL5199916_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.sdf