CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9009 (4044)

Formula C₁₄H₂₀O₇

MW 300.31

InChIKey ILRCGYURZSFMEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -1.2488

PSA 119.61

MR 71.7832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.99432

PM7_Total_Energy_ev -4056.28429

PM7_Electronic_Energy_ev -27964.16768

PM7_Dipole_Debye 2.25827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 314.36

PM7_COSMO_Volue_cubic_ang 350.4

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.3033424480598

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CCOC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2

InChI_3D 1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,14,13,5,6,10,8,7,9,11,20,16,18,17,19,21,15/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s10;s12;s10s11;s6;s7;s8;s9;s13;s11s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;/rC:1.6083,6.0228,0;3.2364,5.423,0;1.9559,6.966,0;3.5839,6.3662,0;2.2504,5.2561,0;2.9454,7.1425,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;3.2911,8.0808,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.1157,5.9372,0;3.5557,5.0382,0;1.6348,7.3493,0;4.0769,6.4496,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.9712,8.4651,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI9009;ChEBI181593_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9009.sdf

Formula	C₁₄H₂₀O₇
MW	300.31
InChIKey	ILRCGYURZSFMEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-1.2488
PSA	119.61
MR	71.7832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.99432
PM7_Total_Energy_ev	-4056.28429
PM7_Electronic_Energy_ev	-27964.16768
PM7_Dipole_Debye	2.25827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	314.36
PM7_COSMO_Volue_cubic_ang	350.4
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.3033424480598
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCOC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2
InChI_3D	1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,14,13,5,6,10,8,7,9,11,20,16,18,17,19,21,15/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s10;s12;s10s11;s6;s7;s8;s9;s13;s11s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;/rC:1.6083,6.0228,0;3.2364,5.423,0;1.9559,6.966,0;3.5839,6.3662,0;2.2504,5.2561,0;2.9454,7.1425,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;3.2911,8.0808,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.1157,5.9372,0;3.5557,5.0382,0;1.6348,7.3493,0;4.0769,6.4496,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.9712,8.4651,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI9009;ChEBI181593_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9009.sdf