CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03008_s0 (3293)

Formula C₆H₁₀F₂O₅

MW 200.14

InChIKey MGHYRMVVRYCAON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

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 -1.36

logP -1.947

PSA 90.15

MR 34.7142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.12786

PM7_Total_Energy_ev -3279.67614

PM7_Electronic_Energy_ev -16773.0401

PM7_Dipole_Debye 3.71378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.853

PM7_LUMO_Energy_ev 0.51

PM7_COSMO_Area_square_ang 187.69

PM7_COSMO_Volue_cubic_ang 198.81

PM7_Electron_Affinity_ev -0.51

PM7_Ionization_Energy_ev 10.853

PM7_Energy_Gap_ev 11.363

PM7_Global_Hardness_ev 5.6815

PM7_Global_Softness_ev 0.1760098565519669

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.420375

PM7_Electrophilicity_ev 2.3536400818445835

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

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

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

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

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

AuxInfo 1/0/N:6,1,2,3,4,5,12,13,11,8,9,10,7/rA:23cCCCCCCOOOOOFFHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4s5;s1;s2;s3;s6;s4;s5;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;1.852,1.3271,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB03008_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03008_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03008_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03008_s0.sdf

Formula	C₆H₁₀F₂O₅
MW	200.14
InChIKey	MGHYRMVVRYCAON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
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	-1.36
logP	-1.947
PSA	90.15
MR	34.7142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.12786
PM7_Total_Energy_ev	-3279.67614
PM7_Electronic_Energy_ev	-16773.0401
PM7_Dipole_Debye	3.71378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.853
PM7_LUMO_Energy_ev	0.51
PM7_COSMO_Area_square_ang	187.69
PM7_COSMO_Volue_cubic_ang	198.81
PM7_Electron_Affinity_ev	-0.51
PM7_Ionization_Energy_ev	10.853
PM7_Energy_Gap_ev	11.363
PM7_Global_Hardness_ev	5.6815
PM7_Global_Softness_ev	0.1760098565519669
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.420375
PM7_Electrophilicity_ev	2.3536400818445835
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-2,6-difluoro-2-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)(CO)F)F)O)O
Canonical_SMILES	OC[C@]1(F)O[C@H](F)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2
InChI_3D	1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3+,4-,5+,6+/m1/s1
AuxInfo	1/0/N:6,1,2,3,4,5,12,13,11,8,9,10,7/rA:23cCCCCCCOOOOOFFHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4s5;s1;s2;s3;s6;s4;s5;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;1.852,1.3271,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB03008_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03008_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03008_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03008_s0.sdf