CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188935_t1 (103215)

Formula C₁₅H₁₆O₆

MW 292.29

InChIKey HQGKUJZDEUTMLT-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 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 2.5122

PSA 111.13

MR 76.3795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.52909

PM7_Total_Energy_ev -3829.66704

PM7_Electronic_Energy_ev -26560.17636

PM7_Dipole_Debye 4.35396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 294.78

PM7_COSMO_Volue_cubic_ang 326.53

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.5071005789152956

OPENEYE_Name 1-[3-[(2,4-dihydroxy-5-methyl-3-furyl)methyl]-2,4-dihydroxy-5-methyl-phenyl]ethanone

SMILES c1c(c(c(c(c1C)O)Cc2c(c(oc2O)C)O)O)C(=O)C

Canonical_SMILES Cc1cc(C(=O)C)c(c(c1O)Cc1c(O)oc(c1O)C)O

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/h4,17-20H,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/h4,17-20H,5H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,15,3,10,11,2,4,7,6,8,5,9,18,21,16,20,17,19/rA:37nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s2;d8;s3;s10;s11;s4s7;s8;s9;d10;s9s11;s5;s6;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;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;2.2648,1.2595,0;-.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;-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;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.993,-.5138,0;-.1847,-1.1027,0;2.0856,-.7581,0;-1.6291,.9257,0;.521,-2.2339,0;-3.0825,-.5428,0;

Duplicates ChEBI188935_t1;ChEBI191024_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t1.sdf

Formula	C₁₅H₁₆O₆
MW	292.29
InChIKey	HQGKUJZDEUTMLT-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	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	2.5122
PSA	111.13
MR	76.3795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.52909
PM7_Total_Energy_ev	-3829.66704
PM7_Electronic_Energy_ev	-26560.17636
PM7_Dipole_Debye	4.35396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	294.78
PM7_COSMO_Volue_cubic_ang	326.53
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.5071005789152956
OPENEYE_Name	1-[3-[(2,4-dihydroxy-5-methyl-3-furyl)methyl]-2,4-dihydroxy-5-methyl-phenyl]ethanone
SMILES	c1c(c(c(c(c1C)O)Cc2c(c(oc2O)C)O)O)C(=O)C
Canonical_SMILES	Cc1cc(C(=O)C)c(c(c1O)Cc1c(O)oc(c1O)C)O
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/h4,17-20H,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/h4,17-20H,5H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,15,3,10,11,2,4,7,6,8,5,9,18,21,16,20,17,19/rA:37nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s2;d8;s3;s10;s11;s4s7;s8;s9;d10;s9s11;s5;s6;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;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;2.2648,1.2595,0;-.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;-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;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.993,-.5138,0;-.1847,-1.1027,0;2.0856,-.7581,0;-1.6291,.9257,0;.521,-2.2339,0;-3.0825,-.5428,0;
Duplicates	ChEBI188935_t1;ChEBI191024_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188935_t1.sdf