CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181852 (97240)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey AZYVCLJYWIHOAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.1319

PSA 65.74

MR 72.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.89795

PM7_Total_Energy_ev -3479.40451

PM7_Electronic_Energy_ev -23281.07762

PM7_Dipole_Debye 5.48184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 272.92

PM7_COSMO_Volue_cubic_ang 308.55

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.358

PM7_Electronigativity_ev 5.358

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.4233441450035773

OPENEYE_Name 7-methoxy-8-(3-methyl-5-oxo-2~{H}-furan-4-yl)chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)C3=C(COC3=O)C)OC

Canonical_SMILES COc1ccc2c(c1C1=C(C)COC1=O)oc(=O)cc2

InChI 1/C15H12O5/c1-8-7-19-15(17)12(8)13-10(18-2)5-3-9-4-6-11(16)20-14(9)13/h3-6H,7H2,1-2H3

InChI_3D 1S/C15H12O5/c1-8-7-19-15(17)12(8)13-10(18-2)5-3-9-4-6-11(16)20-14(9)13/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:14,15,1,7,2,8,13,10,3,6,11,9,4,5,12,16,17,20,19,18/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s4;d9;s8;s9;s10;s10;;d11;d12;s5s11;s12s13;s6s15;s1;s2;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;1.6769,3.1038,0;3.4774,1.0034,0;.0593,3.1023,0;1.3681,4.0566,0;2.6281,2.7952,0;-1.732,1.0005,0;4.3446,1.5014,0;-.8912,2.7913,0;2.6052,1.5109,0;.3635,4.0553,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3155,4.5538,0;1.8572,4.1605,0;2.7824,3.2708,0;2.4738,2.3196,0;3.1037,2.6409,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;

Duplicates ChEBI181852

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181852.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	AZYVCLJYWIHOAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.1319
PSA	65.74
MR	72.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.89795
PM7_Total_Energy_ev	-3479.40451
PM7_Electronic_Energy_ev	-23281.07762
PM7_Dipole_Debye	5.48184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	272.92
PM7_COSMO_Volue_cubic_ang	308.55
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.358
PM7_Electronigativity_ev	5.358
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.4233441450035773
OPENEYE_Name	7-methoxy-8-(3-methyl-5-oxo-2~{H}-furan-4-yl)chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)C3=C(COC3=O)C)OC
Canonical_SMILES	COc1ccc2c(c1C1=C(C)COC1=O)oc(=O)cc2
InChI	1/C15H12O5/c1-8-7-19-15(17)12(8)13-10(18-2)5-3-9-4-6-11(16)20-14(9)13/h3-6H,7H2,1-2H3
InChI_3D	1S/C15H12O5/c1-8-7-19-15(17)12(8)13-10(18-2)5-3-9-4-6-11(16)20-14(9)13/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:14,15,1,7,2,8,13,10,3,6,11,9,4,5,12,16,17,20,19,18/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s4;d9;s8;s9;s10;s10;;d11;d12;s5s11;s12s13;s6s15;s1;s2;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;1.6769,3.1038,0;3.4774,1.0034,0;.0593,3.1023,0;1.3681,4.0566,0;2.6281,2.7952,0;-1.732,1.0005,0;4.3446,1.5014,0;-.8912,2.7913,0;2.6052,1.5109,0;.3635,4.0553,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3155,4.5538,0;1.8572,4.1605,0;2.7824,3.2708,0;2.4738,2.3196,0;3.1037,2.6409,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;
Duplicates	ChEBI181852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181852.sdf