CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189204 (103455)

Formula C₁₅H₂₂O₆

MW 298.34

InChIKey AHRUFYIOZLJWPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.5237

PSA 99.38

MR 76.3464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.60829

PM7_Total_Energy_ev -3911.92828

PM7_Electronic_Energy_ev -28741.70663

PM7_Dipole_Debye 1.79412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 308.73

PM7_COSMO_Volue_cubic_ang 352.02

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.1589455344313033

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-2-(3-hydroxy-2,4,5-trimethyl-phenoxy)-6-methyl-tetrahydropyran-3,4,5-triol

SMILES c1c(c(c(c(c1OC2C(C(C(C(O2)C)O)O)O)C)O)C)C

Canonical_SMILES O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(C)c(c(c1C)O)C

InChI 1/C15H22O6/c1-6-5-10(8(3)11(16)7(6)2)21-15-14(19)13(18)12(17)9(4)20-15/h5,9,12-19H,1-4H3

InChI_3D 1S/C15H22O6/c1-6-5-10(8(3)11(16)7(6)2)21-15-14(19)13(18)12(17)9(4)20-15/h5,9,12-19H,1-4H3/t9-,12-,13+,14+,15-/m0/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,4,10,5,6,8,7,9,11,17,19,18,20,16,21/rA:43cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s7;s7;s8;s9;s2;s3;s4;s10;s10s11;s6;s7;s8;s9;s5s11;s1;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:-.153,3.745,0;-.7962,4.5108,0;-.45,5.4545,0;1.1789,4.8571,0;.8327,3.9134,0;.5393,5.6325,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7811,4.3382,0;-1.5755,6.7946,0;2.1646,5.0254,0;-2.5903,1.1954,0;0,2.0104,0;.8836,6.5713,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.4725,3.1448,0;-.3252,3.2756,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.6948,3.8457,0;-1.8675,4.8307,0;-2.2736,4.2519,0;-1.9584,6.473,0;-1.1926,7.1162,0;-1.8971,7.1775,0;2.0805,5.5182,0;2.2488,4.5325,0;2.6575,5.1095,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;.5632,6.9551,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI189204

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189204.sdf

Formula	C₁₅H₂₂O₆
MW	298.34
InChIKey	AHRUFYIOZLJWPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.5237
PSA	99.38
MR	76.3464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.60829
PM7_Total_Energy_ev	-3911.92828
PM7_Electronic_Energy_ev	-28741.70663
PM7_Dipole_Debye	1.79412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	308.73
PM7_COSMO_Volue_cubic_ang	352.02
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.1589455344313033
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-(3-hydroxy-2,4,5-trimethyl-phenoxy)-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1c(c(c(c(c1OC2C(C(C(C(O2)C)O)O)O)C)O)C)C
Canonical_SMILES	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(C)c(c(c1C)O)C
InChI	1/C15H22O6/c1-6-5-10(8(3)11(16)7(6)2)21-15-14(19)13(18)12(17)9(4)20-15/h5,9,12-19H,1-4H3
InChI_3D	1S/C15H22O6/c1-6-5-10(8(3)11(16)7(6)2)21-15-14(19)13(18)12(17)9(4)20-15/h5,9,12-19H,1-4H3/t9-,12-,13+,14+,15-/m0/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,4,10,5,6,8,7,9,11,17,19,18,20,16,21/rA:43cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s7;s7;s8;s9;s2;s3;s4;s10;s10s11;s6;s7;s8;s9;s5s11;s1;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:-.153,3.745,0;-.7962,4.5108,0;-.45,5.4545,0;1.1789,4.8571,0;.8327,3.9134,0;.5393,5.6325,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7811,4.3382,0;-1.5755,6.7946,0;2.1646,5.0254,0;-2.5903,1.1954,0;0,2.0104,0;.8836,6.5713,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.4725,3.1448,0;-.3252,3.2756,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.6948,3.8457,0;-1.8675,4.8307,0;-2.2736,4.2519,0;-1.9584,6.473,0;-1.1926,7.1162,0;-1.8971,7.1775,0;2.0805,5.5182,0;2.2488,4.5325,0;2.6575,5.1095,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;.5632,6.9551,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI189204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189204.sdf