CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28853 (8449)

Formula C₁₃H₁₀O₅

MW 246.22

InChIKey DFMAXQKDIGCMTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

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 1.67

logP 2.5564

PSA 61.81

MR 65.24

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.58721

PM7_Total_Energy_ev -3205.52631

PM7_Electronic_Energy_ev -19829.79856

PM7_Dipole_Debye 6.69546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 248.2

PM7_COSMO_Volue_cubic_ang 266.29

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.189425079281184

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

SMILES c1coc2c1c(c3c(c2OC)oc(=O)cc3)OC

Canonical_SMILES COc1c2ccc(=O)oc2c(c2c1cco2)OC

InChI 1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

InChI_3D 1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

AuxInfo 1/0/N:12,13,9,10,1,2,4,3,11,7,5,6,8,14,17,18,15,16/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;;d11;s2s5;s6s11;s7s12;s8s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;/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;3.474,-2.0124,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;

Duplicates ChEBI28853

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28853.sdf

Formula	C₁₃H₁₀O₅
MW	246.22
InChIKey	DFMAXQKDIGCMTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
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	1.67
logP	2.5564
PSA	61.81
MR	65.24
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.58721
PM7_Total_Energy_ev	-3205.52631
PM7_Electronic_Energy_ev	-19829.79856
PM7_Dipole_Debye	6.69546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	248.2
PM7_COSMO_Volue_cubic_ang	266.29
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.189425079281184
OPENEYE_Name	4,9-dimethoxyfuro[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2OC)oc(=O)cc3)OC
Canonical_SMILES	COc1c2ccc(=O)oc2c(c2c1cco2)OC
InChI	1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
InChI_3D	1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
AuxInfo	1/0/N:12,13,9,10,1,2,4,3,11,7,5,6,8,14,17,18,15,16/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;;d11;s2s5;s6s11;s7s12;s8s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;/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;3.474,-2.0124,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;
Duplicates	ChEBI28853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28853.sdf