CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188934_t0 (103212)

Formula C₁₆H₁₄O₈

MW 334.28

InChIKey UUIXAUNVUMHZTJ-LVAPQQFUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.3635

PSA 141.36

MR 81.4971

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.08706

PM7_Total_Energy_ev -4519.60256

PM7_Electronic_Energy_ev -31789.88073

PM7_Dipole_Debye 20.84639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.272

PM7_LUMO_Energy_ev 4.434

PM7_COSMO_Area_square_ang 316.73

PM7_COSMO_Volue_cubic_ang 361.11

PM7_Electron_Affinity_ev -4.434

PM7_Ionization_Energy_ev 2.272

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev 1.081

PM7_Electronigativity_ev -1.081

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 0.1742560393677304

OPENEYE_Name 2-[(2~{S})-4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3-oxido-5-oxo-2~{H}-furan-2-yl]acetate

SMILES c1c(c(c(c(c1C)O)CC2=C(C(OC2=O)CC(=O)[O-])[O-])O)C(=O)C

Canonical_SMILES OC(=O)C[C@@H]1OC(=O)C(=C1O)Cc1c(O)c(C)cc(c1O)C(=O)C

InChI 1/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,11,20-22H,4-5H2,1-2H3,(H,18,19)/p-2/fC16H14O8/h22h/q-2

InChI_3D 1S/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,11,20-22H,4-5H2,1-2H3,(H,18,19)/t11-/m0/s1

AuxInfo 1/1/N:13,14,1,15,16,3,10,2,4,7,12,11,6,5,8,9,20,18,21,24,23,17,19,22/E:(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCO-O-OOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s2;;s8;s3;s10;s4s7;s11s12;s8;s11;d9;d10;d11;s9s12;s5;s6;s1;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s23;s24;/rC:-2.3512,-3.2424,0;-1.3562,-3.3424,0;-2.7615,-2.3248,0;-1.1777,-1.6165,0;-.7673,-2.5341,0;-2.1769,-1.5072,0;;1.0015,0,0;-.3065,.9518,0;-.9479,-4.2553,0;2.6908,3.3319,0;1.3133,.9518,0;-3.7565,-2.2248,0;.0468,-4.3582,0;-.5888,-.8082,0;2.1899,2.4664,0;1.5883,-.8097,0;2.1918,4.1985,0;-1.2577,1.2604,0;-1.5344,-5.0653,0;3.6908,3.3308,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;1.7697,.7476,0;-3.8065,-2.7223,0;-3.7065,-1.7273,0;-4.254,-2.1748,0;.0982,-3.8608,0;-.0047,-4.8555,0;.5441,-4.4096,0;-.993,-.5138,0;-.1847,-1.1027,0;2.6227,2.216,0;1.7572,2.7169,0;.521,-2.2339,0;-3.0825,-.5428,0;

Duplicates ChEBI188934_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t0.sdf

Formula	C₁₆H₁₄O₈
MW	334.28
InChIKey	UUIXAUNVUMHZTJ-LVAPQQFUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.3635
PSA	141.36
MR	81.4971
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.08706
PM7_Total_Energy_ev	-4519.60256
PM7_Electronic_Energy_ev	-31789.88073
PM7_Dipole_Debye	20.84639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.272
PM7_LUMO_Energy_ev	4.434
PM7_COSMO_Area_square_ang	316.73
PM7_COSMO_Volue_cubic_ang	361.11
PM7_Electron_Affinity_ev	-4.434
PM7_Ionization_Energy_ev	2.272
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	1.081
PM7_Electronigativity_ev	-1.081
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	0.1742560393677304
OPENEYE_Name	2-[(2~{S})-4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3-oxido-5-oxo-2~{H}-furan-2-yl]acetate
SMILES	c1c(c(c(c(c1C)O)CC2=C(C(OC2=O)CC(=O)[O-])[O-])O)C(=O)C
Canonical_SMILES	OC(=O)C[C@@H]1OC(=O)C(=C1O)Cc1c(O)c(C)cc(c1O)C(=O)C
InChI	1/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,11,20-22H,4-5H2,1-2H3,(H,18,19)/p-2/fC16H14O8/h22h/q-2
InChI_3D	1S/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,11,20-22H,4-5H2,1-2H3,(H,18,19)/t11-/m0/s1
AuxInfo	1/1/N:13,14,1,15,16,3,10,2,4,7,12,11,6,5,8,9,20,18,21,24,23,17,19,22/E:(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCO-O-OOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s2;;s8;s3;s10;s4s7;s11s12;s8;s11;d9;d10;d11;s9s12;s5;s6;s1;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s23;s24;/rC:-2.3512,-3.2424,0;-1.3562,-3.3424,0;-2.7615,-2.3248,0;-1.1777,-1.6165,0;-.7673,-2.5341,0;-2.1769,-1.5072,0;;1.0015,0,0;-.3065,.9518,0;-.9479,-4.2553,0;2.6908,3.3319,0;1.3133,.9518,0;-3.7565,-2.2248,0;.0468,-4.3582,0;-.5888,-.8082,0;2.1899,2.4664,0;1.5883,-.8097,0;2.1918,4.1985,0;-1.2577,1.2604,0;-1.5344,-5.0653,0;3.6908,3.3308,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;1.7697,.7476,0;-3.8065,-2.7223,0;-3.7065,-1.7273,0;-4.254,-2.1748,0;.0982,-3.8608,0;-.0047,-4.8555,0;.5441,-4.4096,0;-.993,-.5138,0;-.1847,-1.1027,0;2.6227,2.216,0;1.7572,2.7169,0;.521,-2.2339,0;-3.0825,-.5428,0;
Duplicates	ChEBI188934_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t0.sdf