CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27522 (7653)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey OVVGHDNPYGTYIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.61

logP -4.3696

PSA 169.3

MR 66.9576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.56538

PM7_Total_Energy_ev -4723.84231

PM7_Electronic_Energy_ev -34338.2213

PM7_Dipole_Debye 4.25215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.299

PM7_LUMO_Energy_ev 0.913

PM7_COSMO_Area_square_ang 312.19

PM7_COSMO_Volue_cubic_ang 363.05

PM7_Electron_Affinity_ev -0.913

PM7_Ionization_Energy_ev 10.299

PM7_Energy_Gap_ev 11.212

PM7_Global_Hardness_ev 5.606

PM7_Global_Softness_ev 0.17838030681412773

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.4015

PM7_Electrophilicity_ev 1.964346146985373

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

SMILES C1(C(C(OC(C1O)OCC2C(C(C(C(O2)O)O)O)O)C)O)O

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

InChI 1/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3

InChI_3D 1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1

AuxInfo 1/0/N:11,12,7,8,3,4,1,2,5,6,9,10,17,18,15,16,19,20,21,22,13,14/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s1;s3;s4;s5;s6;s7;s8;s7s10;s8s9;s1;s2;s3;s4;s5;s6;s9;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;-.0119,7.8004,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;-.0075,8.3004,0;2.9122,.4164,0;-.0341,5.1574,0;

Duplicates ChEBI27522;ChEBI61606_s0;ChEBI146101;ChEBI146625;ChEBI146873;ChEBI147477;ChEBI150550_s0;ChEBI154224;ChEBI154924;ChEBI168226_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27522.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	OVVGHDNPYGTYIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.61
logP	-4.3696
PSA	169.3
MR	66.9576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.56538
PM7_Total_Energy_ev	-4723.84231
PM7_Electronic_Energy_ev	-34338.2213
PM7_Dipole_Debye	4.25215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.299
PM7_LUMO_Energy_ev	0.913
PM7_COSMO_Area_square_ang	312.19
PM7_COSMO_Volue_cubic_ang	363.05
PM7_Electron_Affinity_ev	-0.913
PM7_Ionization_Energy_ev	10.299
PM7_Energy_Gap_ev	11.212
PM7_Global_Hardness_ev	5.606
PM7_Global_Softness_ev	0.17838030681412773
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.4015
PM7_Electrophilicity_ev	1.964346146985373
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)OCC2C(C(C(C(O2)O)O)O)O)C)O)O
Canonical_SMILES	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3
InChI_3D	1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1
AuxInfo	1/0/N:11,12,7,8,3,4,1,2,5,6,9,10,17,18,15,16,19,20,21,22,13,14/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s1;s3;s4;s5;s6;s7;s8;s7s10;s8s9;s1;s2;s3;s4;s5;s6;s9;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;-.0119,7.8004,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;-.0075,8.3004,0;2.9122,.4164,0;-.0341,5.1574,0;
Duplicates	ChEBI27522;ChEBI61606_s0;ChEBI146101;ChEBI146625;ChEBI146873;ChEBI147477;ChEBI150550_s0;ChEBI154224;ChEBI154924;ChEBI168226_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27522.sdf