CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183134 (97987)

Formula C₇H₁₁O₇

MW 207.16

InChIKey BOFXVYGDIRCHEQ-UACNFVAZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -2.475

PSA 116.45

MR 41.0762

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.10329

PM7_Total_Energy_ev -3077.20714

PM7_Electronic_Energy_ev -16869.45787

PM7_Dipole_Debye 9.11952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.381

PM7_LUMO_Energy_ev 4.489

PM7_COSMO_Area_square_ang 207.93

PM7_COSMO_Volue_cubic_ang 219.84

PM7_Electron_Affinity_ev -4.489

PM7_Ionization_Energy_ev 5.381

PM7_Energy_Gap_ev 9.87

PM7_Global_Hardness_ev 4.935

PM7_Global_Softness_ev 0.20263424518743667

PM7_Chemical_Potential_ev -0.446

PM7_Electronigativity_ev 0.446

PM7_Back_Donation_Energy_ev -1.23375

PM7_Electrophilicity_ev 0.020153596757852076

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

SMILES C(=O)(C1C(C(C(C(O1)OC)O)O)O)[O-]

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

InChI 1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/fC7H11O7/q-1

InChI_3D 1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1

AuxInfo 1/1/N:7,4,3,5,2,1,6,12,11,13,8,9,14,10/E:(11,12)/F:m/E:m/rA:25cCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s1;d1;s2s6;s3;s4;s5;s6s7;s2;s3;s4;s5;s6;s7;s7;s7;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8182,4.0831,0;-2.1987,2.6108,0;-.5734,3.2096,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI183134

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183134.sdf

Formula	C₇H₁₁O₇
MW	207.16
InChIKey	BOFXVYGDIRCHEQ-UACNFVAZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-2.475
PSA	116.45
MR	41.0762
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.10329
PM7_Total_Energy_ev	-3077.20714
PM7_Electronic_Energy_ev	-16869.45787
PM7_Dipole_Debye	9.11952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.381
PM7_LUMO_Energy_ev	4.489
PM7_COSMO_Area_square_ang	207.93
PM7_COSMO_Volue_cubic_ang	219.84
PM7_Electron_Affinity_ev	-4.489
PM7_Ionization_Energy_ev	5.381
PM7_Energy_Gap_ev	9.87
PM7_Global_Hardness_ev	4.935
PM7_Global_Softness_ev	0.20263424518743667
PM7_Chemical_Potential_ev	-0.446
PM7_Electronigativity_ev	0.446
PM7_Back_Donation_Energy_ev	-1.23375
PM7_Electrophilicity_ev	0.020153596757852076
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)OC)O)O)O)[O-]
Canonical_SMILES	CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/fC7H11O7/q-1
InChI_3D	1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1
AuxInfo	1/1/N:7,4,3,5,2,1,6,12,11,13,8,9,14,10/E:(11,12)/F:m/E:m/rA:25cCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s1;d1;s2s6;s3;s4;s5;s6s7;s2;s3;s4;s5;s6;s7;s7;s7;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8182,4.0831,0;-2.1987,2.6108,0;-.5734,3.2096,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI183134
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183134.sdf