CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191024_s0_t0 (104888)

Formula C₁₅H₁₆O₆

MW 292.29

InChIKey YLIUZRWENFNXMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.9087

PSA 104.06

MR 74.9183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.98235

PM7_Total_Energy_ev -3830.19913

PM7_Electronic_Energy_ev -26719.09174

PM7_Dipole_Debye 9.26766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 289.31

PM7_COSMO_Volue_cubic_ang 328.62

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 3.1782724274406333

OPENEYE_Name (2~{S})-4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3-hydroxy-2-methyl-2~{H}-furan-5-one

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

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-/m0/s1

AuxInfo 1/0/N:12,13,14,1,15,3,10,11,2,4,7,6,8,5,9,17,20,21,19,16,18/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s2;s8;s3;s10;s11;s4s7;d9;d10;s9s11;s5;s6;s8;s1;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;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;-1.2577,1.2604,0;-1.5344,-5.0653,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;1.5883,-.8097,0;-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;1.3844,-1.2663,0;

Duplicates ChEBI191024_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191024_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191024_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191024_s0_t0.sdf

Formula	C₁₅H₁₆O₆
MW	292.29
InChIKey	YLIUZRWENFNXMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.9087
PSA	104.06
MR	74.9183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.98235
PM7_Total_Energy_ev	-3830.19913
PM7_Electronic_Energy_ev	-26719.09174
PM7_Dipole_Debye	9.26766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	289.31
PM7_COSMO_Volue_cubic_ang	328.62
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	3.1782724274406333
OPENEYE_Name	(2~{S})-4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3-hydroxy-2-methyl-2~{H}-furan-5-one
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
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-/m0/s1
AuxInfo	1/0/N:12,13,14,1,15,3,10,11,2,4,7,6,8,5,9,17,20,21,19,16,18/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s2;s8;s3;s10;s11;s4s7;d9;d10;s9s11;s5;s6;s8;s1;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;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;-1.2577,1.2604,0;-1.5344,-5.0653,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;1.5883,-.8097,0;-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;1.3844,-1.2663,0;
Duplicates	ChEBI191024_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191024_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191024_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191024_s0_t0.sdf