CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105078_s0 (5275)

Formula C₇H₁₄O₅

MW 178.18

InChIKey VUWMDLRKEQUSPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

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 -1.84

logP -2.1513

PSA 90.15

MR 39.3812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.30366

PM7_Total_Energy_ev -2525.34758

PM7_Electronic_Energy_ev -13913.24214

PM7_Dipole_Debye 2.39745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev 1.261

PM7_COSMO_Area_square_ang 193.75

PM7_COSMO_Volue_cubic_ang 205.64

PM7_Electron_Affinity_ev -1.261

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 11.508

PM7_Global_Hardness_ev 5.754

PM7_Global_Softness_ev 0.1737921445950643

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -1.4385

PM7_Electrophilicity_ev 1.754175269377824

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

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

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

InChI 1/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3

InChI_3D 1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1

AuxInfo 1/0/N:6,7,4,5,2,3,1,12,10,11,9,8/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4s5;s1;s2;s3;s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;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 CHEMBL105078_s0;CHEMBL135008;CHEMBL3800313

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105078_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105078_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105078_s0.sdf

Formula	C₇H₁₄O₅
MW	178.18
InChIKey	VUWMDLRKEQUSPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
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	-1.84
logP	-2.1513
PSA	90.15
MR	39.3812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.30366
PM7_Total_Energy_ev	-2525.34758
PM7_Electronic_Energy_ev	-13913.24214
PM7_Dipole_Debye	2.39745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	1.261
PM7_COSMO_Area_square_ang	193.75
PM7_COSMO_Volue_cubic_ang	205.64
PM7_Electron_Affinity_ev	-1.261
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	11.508
PM7_Global_Hardness_ev	5.754
PM7_Global_Softness_ev	0.1737921445950643
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-1.4385
PM7_Electrophilicity_ev	1.754175269377824
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)CO)C)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3
InChI_3D	1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
AuxInfo	1/0/N:6,7,4,5,2,3,1,12,10,11,9,8/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4s5;s1;s2;s3;s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;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	CHEMBL105078_s0;CHEMBL135008;CHEMBL3800313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105078_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105078_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105078_s0.sdf