CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193476_s0 (106812)

Formula C₁₂H₂₀O₁₁

MW 340.28

InChIKey XEVRSSSSFUIMFQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.09

logP -4.2773

PSA 186.37

MR 67.5676

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.45867

PM7_Total_Energy_ev -4992.17918

PM7_Electronic_Energy_ev -36606.80167

PM7_Dipole_Debye 2.27433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.505

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 312.52

PM7_COSMO_Volue_cubic_ang 367.1

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 10.505

PM7_Energy_Gap_ev 10.583

PM7_Global_Hardness_ev 5.2915

PM7_Global_Softness_ev 0.18898233015213078

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.322875

PM7_Electrophilicity_ev 2.5683248842483226

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)C)O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@H]([C@@H]2O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C12H20O11/c1-2-3(13)8(7(17)11(20)21-2)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C12H20O11/c1-2-3(13)8(7(17)11(20)21-2)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3+,4+,5-,6+,7-,8+,9-,11-,12+/m1/s1

AuxInfo 1/1/N:12,9,6,4,3,7,8,5,2,1,11,10,19,18,17,20,21,13,16,22,15,23,14/E:(18,19)/F:12,9,6,4,3,7,8,5,2,1,11,10,19,18,17,20,21,16,13,22,15,23,14/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s4;s5;s6;s7;s8;s9;d1;s2s10;s9s11;s1;s3;s4;s6;s7;s8;s11;s5s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;1.8182,4.0831,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;3.8139,6.9248,0;-.5734,3.2096,0;0,2.0104,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.5393,4.2449,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.326,4.1709,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;4.1972,6.6038,0;4.1349,7.3082,0;3.4305,7.2459,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;4.7136,4.7136,0;

Duplicates ChEBI193476_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193476_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193476_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193476_s0.sdf

Formula	C₁₂H₂₀O₁₁
MW	340.28
InChIKey	XEVRSSSSFUIMFQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.09
logP	-4.2773
PSA	186.37
MR	67.5676
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.45867
PM7_Total_Energy_ev	-4992.17918
PM7_Electronic_Energy_ev	-36606.80167
PM7_Dipole_Debye	2.27433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.505
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	312.52
PM7_COSMO_Volue_cubic_ang	367.1
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	10.505
PM7_Energy_Gap_ev	10.583
PM7_Global_Hardness_ev	5.2915
PM7_Global_Softness_ev	0.18898233015213078
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.322875
PM7_Electrophilicity_ev	2.5683248842483226
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)C)O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@H]([C@@H]2O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C12H20O11/c1-2-3(13)8(7(17)11(20)21-2)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C12H20O11/c1-2-3(13)8(7(17)11(20)21-2)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3+,4+,5-,6+,7-,8+,9-,11-,12+/m1/s1
AuxInfo	1/1/N:12,9,6,4,3,7,8,5,2,1,11,10,19,18,17,20,21,13,16,22,15,23,14/E:(18,19)/F:12,9,6,4,3,7,8,5,2,1,11,10,19,18,17,20,21,16,13,22,15,23,14/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s4;s5;s6;s7;s8;s9;d1;s2s10;s9s11;s1;s3;s4;s6;s7;s8;s11;s5s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;1.8182,4.0831,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;3.8139,6.9248,0;-.5734,3.2096,0;0,2.0104,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.5393,4.2449,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.326,4.1709,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;4.1972,6.6038,0;4.1349,7.3082,0;3.4305,7.2459,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;4.7136,4.7136,0;
Duplicates	ChEBI193476_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193476_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193476_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193476_s0.sdf