CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1416 (332)

Formula C₆H₁₂O₄

MW 148.16

InChIKey KYPWIZMAJMNPMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -1.1646

PSA 69.92

MR 33.4124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.40702

PM7_Total_Energy_ev -2080.37488

PM7_Electronic_Energy_ev -10540.1651

PM7_Dipole_Debye 2.37977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev 1.868

PM7_COSMO_Area_square_ang 170.53

PM7_COSMO_Volue_cubic_ang 174.75

PM7_Electron_Affinity_ev -1.868

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 12.172

PM7_Global_Hardness_ev 6.086

PM7_Global_Softness_ev 0.1643115346697338

PM7_Chemical_Potential_ev -4.218

PM7_Electronigativity_ev 4.218

PM7_Back_Donation_Energy_ev -1.5215

PM7_Electrophilicity_ev 1.4616763062767006

OPENEYE_Name (2~{R},3~{S},5~{S},6~{S})-6-methyltetrahydropyran-2,3,5-triol

SMILES C1C(C(OC(C1O)O)C)O

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

InChI 1/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3

InChI_3D 1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m0/s1

AuxInfo 1/0/N:6,1,4,2,3,5,8,9,10,7/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s2;s3;s5;s1;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.321,-.3833,0;-.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;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI1416;ChEBI59988;ChEBI59992;ChEBI59993;ChEBI78771_s0;ChEBI78772;ChEBI78773

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1416.sdf

Formula	C₆H₁₂O₄
MW	148.16
InChIKey	KYPWIZMAJMNPMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-1.1646
PSA	69.92
MR	33.4124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.40702
PM7_Total_Energy_ev	-2080.37488
PM7_Electronic_Energy_ev	-10540.1651
PM7_Dipole_Debye	2.37977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	1.868
PM7_COSMO_Area_square_ang	170.53
PM7_COSMO_Volue_cubic_ang	174.75
PM7_Electron_Affinity_ev	-1.868
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	12.172
PM7_Global_Hardness_ev	6.086
PM7_Global_Softness_ev	0.1643115346697338
PM7_Chemical_Potential_ev	-4.218
PM7_Electronigativity_ev	4.218
PM7_Back_Donation_Energy_ev	-1.5215
PM7_Electrophilicity_ev	1.4616763062767006
OPENEYE_Name	(2~{R},3~{S},5~{S},6~{S})-6-methyltetrahydropyran-2,3,5-triol
SMILES	C1C(C(OC(C1O)O)C)O
Canonical_SMILES	O[C@H]1C[C@H](O)[C@@H](O[C@H]1C)O
InChI	1/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3
InChI_3D	1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m0/s1
AuxInfo	1/0/N:6,1,4,2,3,5,8,9,10,7/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s2;s3;s5;s1;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.321,-.3833,0;-.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;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI1416;ChEBI59988;ChEBI59992;ChEBI59993;ChEBI78771_s0;ChEBI78772;ChEBI78773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1416.sdf