CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16070 (5377)

Formula C₆H₁₂O₅

MW 164.16

InChIKey MPCAJMNYNOGXPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

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 -2.38

logP -2.5398

PSA 90.15

MR 34.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.614

PM7_Total_Energy_ev -2375.33787

PM7_Electronic_Energy_ev -12071.4216

PM7_Dipole_Debye 2.12131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev 1.252

PM7_COSMO_Area_square_ang 180.7

PM7_COSMO_Volue_cubic_ang 185.65

PM7_Electron_Affinity_ev -1.252

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 11.622

PM7_Global_Hardness_ev 5.811

PM7_Global_Softness_ev 0.17208742040956806

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.45275

PM7_Electrophilicity_ev 1.7883738599208399

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

SMILES C1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2

InChI_3D 1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:6,1,2,5,3,4,11,8,9,10,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI16070;ChEBI49182;ChEBI144042_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16070.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	MPCAJMNYNOGXPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
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	-2.38
logP	-2.5398
PSA	90.15
MR	34.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.614
PM7_Total_Energy_ev	-2375.33787
PM7_Electronic_Energy_ev	-12071.4216
PM7_Dipole_Debye	2.12131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	1.252
PM7_COSMO_Area_square_ang	180.7
PM7_COSMO_Volue_cubic_ang	185.65
PM7_Electron_Affinity_ev	-1.252
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	11.622
PM7_Global_Hardness_ev	5.811
PM7_Global_Softness_ev	0.17208742040956806
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.45275
PM7_Electrophilicity_ev	1.7883738599208399
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2
InChI_3D	1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:6,1,2,5,3,4,11,8,9,10,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI16070;ChEBI49182;ChEBI144042_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16070.sdf