CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8778 (3931)

Formula C₁₁H₁₆O₈

MW 276.24

InChIKey TYWXNGXVSZRXNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -2.7155

PSA 125.68

MR 58.3912

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.48694

PM7_Total_Energy_ev -3928.16181

PM7_Electronic_Energy_ev -24930.76301

PM7_Dipole_Debye 7.15016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.73

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 281.1

PM7_COSMO_Volue_cubic_ang 302.71

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 10.73

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -5.6255

PM7_Electronigativity_ev 5.6255

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 3.099838402390048

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2~{H}-furan-5-one

SMILES C1=CC(OC1=O)COC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@@H]2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2

InChI_3D 1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1

AuxInfo 1/0/N:2,1,11,10,4,8,3,6,5,7,9,18,12,16,15,17,19,13,14/rA:35cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;s6;s7;s4;s8;d3;s3s4;s8s9;s5;s6;s7;s11;s9s10;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:3.2953,6.1836,0;2.3086,6.0125,0;3.7599,5.2982,0;2.1639,5.0215,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;4.7498,5.1566,0;3.0654,4.5782,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.5164,6.6321,0;1.9503,6.3613,0;1.6793,5.1447,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI8778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8778.sdf

Formula	C₁₁H₁₆O₈
MW	276.24
InChIKey	TYWXNGXVSZRXNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-2.7155
PSA	125.68
MR	58.3912
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.48694
PM7_Total_Energy_ev	-3928.16181
PM7_Electronic_Energy_ev	-24930.76301
PM7_Dipole_Debye	7.15016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.73
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	281.1
PM7_COSMO_Volue_cubic_ang	302.71
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	10.73
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-5.6255
PM7_Electronigativity_ev	5.6255
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	3.099838402390048
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)COC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@@H]2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2
InChI_3D	1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1
AuxInfo	1/0/N:2,1,11,10,4,8,3,6,5,7,9,18,12,16,15,17,19,13,14/rA:35cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;s6;s7;s4;s8;d3;s3s4;s8s9;s5;s6;s7;s11;s9s10;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:3.2953,6.1836,0;2.3086,6.0125,0;3.7599,5.2982,0;2.1639,5.0215,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;4.7498,5.1566,0;3.0654,4.5782,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.5164,6.6321,0;1.9503,6.3613,0;1.6793,5.1447,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI8778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8778.sdf