CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34780 (11244)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey XZJRLHJHYQCJTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.3366

PSA 61.81

MR 74.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.1428

PM7_Total_Energy_ev -3505.61868

PM7_Electronic_Energy_ev -23500.02162

PM7_Dipole_Debye 6.58936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 288.11

PM7_COSMO_Volue_cubic_ang 309.63

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.1170775062905576

OPENEYE_Name 4,9-diethoxyfuro[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2OCC)oc(=O)cc3)OCC

Canonical_SMILES CCOc1c2ccc(=O)oc2c(c2c1cco2)OCC

InChI 1/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3

AuxInfo 1/0/N:12,13,14,15,9,10,1,2,4,3,11,7,5,6,8,16,19,20,17,18/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;;s12;s13;d11;s2s5;s6s11;s7s14;s8s15;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;.8745,-3.2595,0;.8762,3.501,0;1.7411,-2.7604,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6077,-2.2614,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;.625,-2.8262,0;1.124,-3.6928,0;.4412,-3.509,0;1.1258,3.9343,0;.6267,3.0678,0;.443,3.7506,0;1.9906,-3.1937,0;1.4916,-2.3271,0;1.9923,3.4352,0;1.4932,2.5687,0;

Duplicates ChEBI34780

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34780.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	XZJRLHJHYQCJTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.3366
PSA	61.81
MR	74.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.1428
PM7_Total_Energy_ev	-3505.61868
PM7_Electronic_Energy_ev	-23500.02162
PM7_Dipole_Debye	6.58936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	288.11
PM7_COSMO_Volue_cubic_ang	309.63
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.1170775062905576
OPENEYE_Name	4,9-diethoxyfuro[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2OCC)oc(=O)cc3)OCC
Canonical_SMILES	CCOc1c2ccc(=O)oc2c(c2c1cco2)OCC
InChI	1/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3
AuxInfo	1/0/N:12,13,14,15,9,10,1,2,4,3,11,7,5,6,8,16,19,20,17,18/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;;s12;s13;d11;s2s5;s6s11;s7s14;s8s15;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;.8745,-3.2595,0;.8762,3.501,0;1.7411,-2.7604,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6077,-2.2614,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;.625,-2.8262,0;1.124,-3.6928,0;.4412,-3.509,0;1.1258,3.9343,0;.6267,3.0678,0;.443,3.7506,0;1.9906,-3.1937,0;1.4916,-2.3271,0;1.9923,3.4352,0;1.4932,2.5687,0;
Duplicates	ChEBI34780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34780.sdf