CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182674_s0 (97687)

Formula C₁₃H₁₆O₆

MW 268.27

InChIKey ITWCBKGNWXDVFP-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 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -0.8818

PSA 107.22

MR 64.0682

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.94685

PM7_Total_Energy_ev -3584.3577

PM7_Electronic_Energy_ev -23826.44521

PM7_Dipole_Debye 6.02218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 273.84

PM7_COSMO_Volue_cubic_ang 309.35

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 2.848502564102564

OPENEYE_Name (4~{S},5~{S})-4-hydroxy-5-[(1~{S},2~{S},3~{S})-1,2,3-trihydroxy-3-phenyl-propyl]tetrahydrofuran-2-one

SMILES c1ccc(cc1)C(C(C(C2C(CC(=O)O2)O)O)O)O

Canonical_SMILES O=C1O[C@@H]([C@H](C1)O)[C@H]([C@H]([C@H](c1ccccc1)O)O)O

InChI 1/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2

InChI_3D 1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12-,13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,6,9,7,11,13,12,10,16,14,17,19,18,15/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s6;s10;s11s12;d7;s7s10;s9;s11;s12;s13;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:4.6997,6.8029,0;5.2013,5.9377,0;3.6997,6.8068,0;4.6978,5.0678,0;3.1962,5.9369,0;3.6927,5.0629,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;3.1918,4.1974,0;2.1899,2.4664,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;4.0572,3.6965,0;3.0554,1.9655,0;1.8253,3.8328,0;4.9502,7.2356,0;5.7013,5.9379,0;3.4508,7.2405,0;4.9486,4.6352,0;2.6962,5.9389,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.759,4.4479,0;1.7572,2.7169,0;3.1236,3.0814,0;2.8664,-.8424,0;4.0567,3.1965,0;3.0549,1.4655,0;1.8259,4.3328,0;

Duplicates ChEBI182674_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182674_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182674_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182674_s0.sdf

Formula	C₁₃H₁₆O₆
MW	268.27
InChIKey	ITWCBKGNWXDVFP-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	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-0.8818
PSA	107.22
MR	64.0682
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.94685
PM7_Total_Energy_ev	-3584.3577
PM7_Electronic_Energy_ev	-23826.44521
PM7_Dipole_Debye	6.02218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	273.84
PM7_COSMO_Volue_cubic_ang	309.35
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	2.848502564102564
OPENEYE_Name	(4~{S},5~{S})-4-hydroxy-5-[(1~{S},2~{S},3~{S})-1,2,3-trihydroxy-3-phenyl-propyl]tetrahydrofuran-2-one
SMILES	c1ccc(cc1)C(C(C(C2C(CC(=O)O2)O)O)O)O
Canonical_SMILES	O=C1O[C@@H]([C@H](C1)O)[C@H]([C@H]([C@H](c1ccccc1)O)O)O
InChI	1/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2
InChI_3D	1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12-,13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,6,9,7,11,13,12,10,16,14,17,19,18,15/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s6;s10;s11s12;d7;s7s10;s9;s11;s12;s13;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:4.6997,6.8029,0;5.2013,5.9377,0;3.6997,6.8068,0;4.6978,5.0678,0;3.1962,5.9369,0;3.6927,5.0629,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;3.1918,4.1974,0;2.1899,2.4664,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;4.0572,3.6965,0;3.0554,1.9655,0;1.8253,3.8328,0;4.9502,7.2356,0;5.7013,5.9379,0;3.4508,7.2405,0;4.9486,4.6352,0;2.6962,5.9389,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.759,4.4479,0;1.7572,2.7169,0;3.1236,3.0814,0;2.8664,-.8424,0;4.0567,3.1965,0;3.0549,1.4655,0;1.8259,4.3328,0;
Duplicates	ChEBI182674_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182674_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182674_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182674_s0.sdf