CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46704 (13673)

Formula C₉H₁₆O₇

MW 236.22

InChIKey PBSHTCWJMNLCFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP -1.9965

PSA 105.45

MR 50.2034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.76783

PM7_Total_Energy_ev -3388.38504

PM7_Electronic_Energy_ev -20559.0958

PM7_Dipole_Debye 3.8843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 254.34

PM7_COSMO_Volue_cubic_ang 269.72

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 10.955

PM7_Global_Hardness_ev 5.4775

PM7_Global_Softness_ev 0.18256503879507074

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.369375

PM7_Electrophilicity_ev 2.108849132816066

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

SMILES C(=O)(C)OCC1C(C(C(C(O1)OC)O)O)O

Canonical_SMILES CO[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3

InChI_3D 1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1

AuxInfo 1/0/N:7,8,9,1,5,3,2,4,6,10,13,12,14,16,15,11/rA:32cCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;;s5;d1;s5s6;s2;s3;s4;s1s9;s6s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;/rC:-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;1.5589,3.3794,0;-1.4725,3.1448,0;-3.4435,3.4843,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI46704

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46704.sdf

Formula	C₉H₁₆O₇
MW	236.22
InChIKey	PBSHTCWJMNLCFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	-1.9965
PSA	105.45
MR	50.2034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.76783
PM7_Total_Energy_ev	-3388.38504
PM7_Electronic_Energy_ev	-20559.0958
PM7_Dipole_Debye	3.8843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	254.34
PM7_COSMO_Volue_cubic_ang	269.72
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	10.955
PM7_Global_Hardness_ev	5.4775
PM7_Global_Softness_ev	0.18256503879507074
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.369375
PM7_Electrophilicity_ev	2.108849132816066
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C(=O)(C)OCC1C(C(C(C(O1)OC)O)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3
InChI_3D	1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1
AuxInfo	1/0/N:7,8,9,1,5,3,2,4,6,10,13,12,14,16,15,11/rA:32cCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;;s5;d1;s5s6;s2;s3;s4;s1s9;s6s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;/rC:-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;1.5589,3.3794,0;-1.4725,3.1448,0;-3.4435,3.4843,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI46704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46704.sdf