CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17540 (6456)

Formula C₇H₁₄O₆

MW 194.18

InChIKey HOVAGTYPODGVJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -2.5673

PSA 99.38

MR 40.4662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.0389

PM7_Total_Energy_ev -2820.23977

PM7_Electronic_Energy_ev -15865.5331

PM7_Dipole_Debye 3.29096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.412

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 208.51

PM7_COSMO_Volue_cubic_ang 221.22

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 10.412

PM7_Energy_Gap_ev 11.558

PM7_Global_Hardness_ev 5.779

PM7_Global_Softness_ev 0.17304031839418585

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.44475

PM7_Electrophilicity_ev 1.8571283093960893

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

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

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

InChI 1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

InChI_3D 1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1

AuxInfo 1/0/N:6,7,4,2,1,3,5,12,10,9,11,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s4s5;s1;s2;s3;s7;s5s6;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;1.5589,3.3794,0;-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;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI17540;ChEBI37656;ChEBI37657_s0;ChEBI43943;ChEBI55507;ChEBI320055;ChEBI320061

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17540.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	HOVAGTYPODGVJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-2.5673
PSA	99.38
MR	40.4662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.0389
PM7_Total_Energy_ev	-2820.23977
PM7_Electronic_Energy_ev	-15865.5331
PM7_Dipole_Debye	3.29096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.412
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	208.51
PM7_COSMO_Volue_cubic_ang	221.22
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	10.412
PM7_Energy_Gap_ev	11.558
PM7_Global_Hardness_ev	5.779
PM7_Global_Softness_ev	0.17304031839418585
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.44475
PM7_Electrophilicity_ev	1.8571283093960893
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC)CO)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
InChI_3D	1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
AuxInfo	1/0/N:6,7,4,2,1,3,5,12,10,9,11,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s4s5;s1;s2;s3;s7;s5s6;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;1.5589,3.3794,0;-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;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI17540;ChEBI37656;ChEBI37657_s0;ChEBI43943;ChEBI55507;ChEBI320055;ChEBI320061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17540.sdf