CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190722_s0 (104626)

Formula C₇H₁₀O₈

MW 222.15

InChIKey ZJDMTWUYUXJUEE-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP -2.6451

PSA 144.52

MR 41.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.93794

PM7_Total_Energy_ev -3357.45528

PM7_Electronic_Energy_ev -18891.92566

PM7_Dipole_Debye 4.31755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.825

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 210.1

PM7_COSMO_Volue_cubic_ang 227.11

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 10.825

PM7_Energy_Gap_ev 10.328

PM7_Global_Hardness_ev 5.164

PM7_Global_Softness_ev 0.19364833462432224

PM7_Chemical_Potential_ev -5.661

PM7_Electronigativity_ev 5.661

PM7_Back_Donation_Energy_ev -1.291

PM7_Electrophilicity_ev 3.1029164407436096

OPENEYE_Name (2~{S},4~{R},5~{R},6~{S})-2,4,5-trihydroxytetrahydropyran-2,6-dicarboxylic acid

SMILES C(=O)(C1C(C(CC(O1)(C(=O)O)O)O)O)O

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

InChI 1/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+,7+/m1/s1

AuxInfo 1/1/N:3,5,6,4,1,2,7,13,14,8,11,9,12,15,10/E:(10,11)(12,13)/F:3,5,6,4,1,2,7,13,14,11,8,12,9,15,10/rA:25cCCCCCCCOOOOOOOOHHHHHHHHHH/rB:;;s1;s3;s4s5;s2s3;d1;d2;s4s7;s1;s2;s5;s6;s7;s3;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:1.2132,2.441,0;-1.2132,2.441,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;2.1987,2.6108,0;-.5734,3.2096,0;0,2.0104,0;.5734,3.2096,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;.7463,3.6788,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;

Duplicates ChEBI190722_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190722_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190722_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190722_s0.sdf

Formula	C₇H₁₀O₈
MW	222.15
InChIKey	ZJDMTWUYUXJUEE-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	-2.6451
PSA	144.52
MR	41.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.93794
PM7_Total_Energy_ev	-3357.45528
PM7_Electronic_Energy_ev	-18891.92566
PM7_Dipole_Debye	4.31755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.825
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	210.1
PM7_COSMO_Volue_cubic_ang	227.11
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	10.825
PM7_Energy_Gap_ev	10.328
PM7_Global_Hardness_ev	5.164
PM7_Global_Softness_ev	0.19364833462432224
PM7_Chemical_Potential_ev	-5.661
PM7_Electronigativity_ev	5.661
PM7_Back_Donation_Energy_ev	-1.291
PM7_Electrophilicity_ev	3.1029164407436096
OPENEYE_Name	(2~{S},4~{R},5~{R},6~{S})-2,4,5-trihydroxytetrahydropyran-2,6-dicarboxylic acid
SMILES	C(=O)(C1C(C(CC(O1)(C(=O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1C[C@](O)(O[C@@H]([C@@H]1O)C(=O)O)C(=O)O
InChI	1/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+,7+/m1/s1
AuxInfo	1/1/N:3,5,6,4,1,2,7,13,14,8,11,9,12,15,10/E:(10,11)(12,13)/F:3,5,6,4,1,2,7,13,14,11,8,12,9,15,10/rA:25cCCCCCCCOOOOOOOOHHHHHHHHHH/rB:;;s1;s3;s4s5;s2s3;d1;d2;s4s7;s1;s2;s5;s6;s7;s3;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:1.2132,2.441,0;-1.2132,2.441,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;2.1987,2.6108,0;-.5734,3.2096,0;0,2.0104,0;.5734,3.2096,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;.7463,3.6788,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;
Duplicates	ChEBI190722_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190722_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190722_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190722_s0.sdf