CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16609_s0_t0 (5766)

Formula C₆H₁₀O₆

MW 178.14

InChIKey FYWIDDXZIOQEQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.94

logP -3.0132

PSA 107.22

MR 34.7742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.27909

PM7_Total_Energy_ev -2643.1664

PM7_Electronic_Energy_ev -13370.72644

PM7_Dipole_Debye 2.20854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.502

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 184.13

PM7_COSMO_Volue_cubic_ang 188.55

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 10.502

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -5.578

PM7_Electronigativity_ev 5.578

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 3.159431762794476

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

SMILES C1(=O)C(C(C(OC1O)CO)O)O

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

InChI 1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2

InChI_3D 1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1

AuxInfo 1/0/N:6,5,4,2,1,3,12,11,9,7,10,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;s2;s4;s5;d1;s3s5;s2;s3;s4;s6;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7328,-.0038,0;0,2.0104,0;1.1236,-1.3417,0;-1.852,1.3271,0;2.5912,.7997,0;1.8182,4.0831,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-2.1741,1.7095,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI16609_s0_t0;ChEBI55499_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16609_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16609_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16609_s0_t0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	FYWIDDXZIOQEQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.94
logP	-3.0132
PSA	107.22
MR	34.7742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.27909
PM7_Total_Energy_ev	-2643.1664
PM7_Electronic_Energy_ev	-13370.72644
PM7_Dipole_Debye	2.20854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.502
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	184.13
PM7_COSMO_Volue_cubic_ang	188.55
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	10.502
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-5.578
PM7_Electronigativity_ev	5.578
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	3.159431762794476
OPENEYE_Name	(2~{R},4~{S},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-one
SMILES	C1(=O)C(C(C(OC1O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)C(=O)[C@H]([C@@H]1O)O
InChI	1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2
InChI_3D	1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1
AuxInfo	1/0/N:6,5,4,2,1,3,12,11,9,7,10,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;s2;s4;s5;d1;s3s5;s2;s3;s4;s6;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7328,-.0038,0;0,2.0104,0;1.1236,-1.3417,0;-1.852,1.3271,0;2.5912,.7997,0;1.8182,4.0831,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;-2.1741,1.7095,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI16609_s0_t0;ChEBI55499_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16609_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16609_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16609_s0_t0.sdf