CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181092 (96783)

Formula C₁₂H₁₆O₈

MW 288.25

InChIKey YGSIRXHFAUFUEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -1.8731

PSA 129.59

MR 64.0892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.42603

PM7_Total_Energy_ev -4050.93072

PM7_Electronic_Energy_ev -27357.92587

PM7_Dipole_Debye 5.7322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 277.81

PM7_COSMO_Volue_cubic_ang 314.58

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 2.800316180563286

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

SMILES c1coc(c(c1=O)OC2C(C(C(C(O2)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3

InChI_3D 1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1

AuxInfo 1/0/N:11,1,2,12,4,5,9,7,6,8,3,10,19,13,17,16,18,14,15,20/rA:36cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;s6;s6;s7;s8;s4;s9;d5;s2s4;s9s10;s6;s7;s8;s12;s3s10;s1;s2;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s16;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;2.6723,-3.0901,0;3.6586,-2.9246,0;2.0314,-2.3224,0;4.0075,-1.9819,0;2.3803,-1.3797,0;1.735,2.0001,0;5.1448,-.6518,0;0,-1,0;0,2.0104,0;3.3701,-1.2046,0;1.153,-3.9584,0;3.6458,-4.6745,0;1.1676,-1.8186,0;5.7947,.1082,0;2.3818,-.3797,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.8404,-3.561,0;4.1504,-3.0145,0;1.7087,-2.7043,0;4.4386,-2.235,0;1.8882,-1.2912,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;5.5248,-.9768,0;4.7648,-.3269,0;1.1507,-4.4584,0;4.077,-4.9277,0;.7335,-2.0667,0;6.2863,.0168,0;

Duplicates ChEBI181092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181092.sdf

Formula	C₁₂H₁₆O₈
MW	288.25
InChIKey	YGSIRXHFAUFUEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-1.8731
PSA	129.59
MR	64.0892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.42603
PM7_Total_Energy_ev	-4050.93072
PM7_Electronic_Energy_ev	-27357.92587
PM7_Dipole_Debye	5.7322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	277.81
PM7_COSMO_Volue_cubic_ang	314.58
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	2.800316180563286
OPENEYE_Name	2-methyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pyran-4-one
SMILES	c1coc(c(c1=O)OC2C(C(C(C(O2)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3
InChI_3D	1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1
AuxInfo	1/0/N:11,1,2,12,4,5,9,7,6,8,3,10,19,13,17,16,18,14,15,20/rA:36cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;s6;s6;s7;s8;s4;s9;d5;s2s4;s9s10;s6;s7;s8;s12;s3s10;s1;s2;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s16;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;2.6723,-3.0901,0;3.6586,-2.9246,0;2.0314,-2.3224,0;4.0075,-1.9819,0;2.3803,-1.3797,0;1.735,2.0001,0;5.1448,-.6518,0;0,-1,0;0,2.0104,0;3.3701,-1.2046,0;1.153,-3.9584,0;3.6458,-4.6745,0;1.1676,-1.8186,0;5.7947,.1082,0;2.3818,-.3797,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.8404,-3.561,0;4.1504,-3.0145,0;1.7087,-2.7043,0;4.4386,-2.235,0;1.8882,-1.2912,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;5.5248,-.9768,0;4.7648,-.3269,0;1.1507,-4.4584,0;4.077,-4.9277,0;.7335,-2.0667,0;6.2863,.0168,0;
Duplicates	ChEBI181092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181092.sdf