CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188935_t0 (103214)

Formula C₁₅H₁₅O₆

MW 291.28

InChIKey YLIUZRWENFNXMA-LFLZGCNQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.9087

PSA 104.06

MR 74.9183

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.43926

PM7_Total_Energy_ev -3819.6217

PM7_Electronic_Energy_ev -26059.93765

PM7_Dipole_Debye 8.70129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.837

PM7_LUMO_Energy_ev 2.237

PM7_COSMO_Area_square_ang 293.35

PM7_COSMO_Volue_cubic_ang 325.08

PM7_Electron_Affinity_ev -2.237

PM7_Ionization_Energy_ev 4.837

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -1.3

PM7_Electronigativity_ev 1.3

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 0.23890302516256715

OPENEYE_Name (2~{R})-4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-2-methyl-5-oxo-2~{H}-furan-3-olate

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

Canonical_SMILES O=C1O[C@@H](C(=C1Cc1c(O)c(C)cc(c1O)C(=O)C)O)C

InChI 1/C15H16O6/c1-6-4-9(7(2)16)14(19)10(12(6)17)5-11-13(18)8(3)21-15(11)20/h4,8,17-19H,5H2,1-3H3/p-1/fC15H15O6/h18h/q-1

InChI_3D 1S/C15H16O6/c1-6-4-9(7(2)16)14(19)10(12(6)17)5-11-13(18)8(3)21-15(11)20/h4,8,17-19H,5H2,1-3H3/t8-/m1/s1

AuxInfo 1/1/N:12,13,14,1,15,3,10,11,2,4,7,6,8,5,9,18,21,16,20,17,19/F:m/rA:36cCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s2;s8;s3;s10;s11;s4s7;s8;d9;d10;s9s11;s5;s6;s1;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/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;1.3133,.9518,0;-3.7565,-2.2248,0;.0468,-4.3582,0;2.2261,.5435,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.5344,-5.0653,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;1.5638,1.3845,0;-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;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-.993,-.5138,0;-.1847,-1.1027,0;.521,-2.2339,0;-3.0825,-.5428,0;

Duplicates ChEBI188935_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t0.sdf

Formula	C₁₅H₁₅O₆
MW	291.28
InChIKey	YLIUZRWENFNXMA-LFLZGCNQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.9087
PSA	104.06
MR	74.9183
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.43926
PM7_Total_Energy_ev	-3819.6217
PM7_Electronic_Energy_ev	-26059.93765
PM7_Dipole_Debye	8.70129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.837
PM7_LUMO_Energy_ev	2.237
PM7_COSMO_Area_square_ang	293.35
PM7_COSMO_Volue_cubic_ang	325.08
PM7_Electron_Affinity_ev	-2.237
PM7_Ionization_Energy_ev	4.837
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-1.3
PM7_Electronigativity_ev	1.3
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	0.23890302516256715
OPENEYE_Name	(2~{R})-4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-2-methyl-5-oxo-2~{H}-furan-3-olate
SMILES	c1c(c(c(c(c1C)O)CC2=C(C(OC2=O)C)[O-])O)C(=O)C
Canonical_SMILES	O=C1O[C@@H](C(=C1Cc1c(O)c(C)cc(c1O)C(=O)C)O)C
InChI	1/C15H16O6/c1-6-4-9(7(2)16)14(19)10(12(6)17)5-11-13(18)8(3)21-15(11)20/h4,8,17-19H,5H2,1-3H3/p-1/fC15H15O6/h18h/q-1
InChI_3D	1S/C15H16O6/c1-6-4-9(7(2)16)14(19)10(12(6)17)5-11-13(18)8(3)21-15(11)20/h4,8,17-19H,5H2,1-3H3/t8-/m1/s1
AuxInfo	1/1/N:12,13,14,1,15,3,10,11,2,4,7,6,8,5,9,18,21,16,20,17,19/F:m/rA:36cCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s2;s8;s3;s10;s11;s4s7;s8;d9;d10;s9s11;s5;s6;s1;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/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;1.3133,.9518,0;-3.7565,-2.2248,0;.0468,-4.3582,0;2.2261,.5435,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.5344,-5.0653,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;1.5638,1.3845,0;-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;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-.993,-.5138,0;-.1847,-1.1027,0;.521,-2.2339,0;-3.0825,-.5428,0;
Duplicates	ChEBI188935_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t0.sdf