CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182467 (97568)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey LJSWMDKKEBOERP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.8814

PSA 79.9

MR 74.4378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.44683

PM7_Total_Energy_ev -3535.06879

PM7_Electronic_Energy_ev -23964.91649

PM7_Dipole_Debye 4.1728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 286.08

PM7_COSMO_Volue_cubic_ang 315.28

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.7056015642972167

OPENEYE_Name (2~{S})-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1c2c(c(c3c1OC(C3)C(C)(C)O)O)c(=O)cc(o2)C

Canonical_SMILES Cc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C

InChI 1/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3

InChI_3D 1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:12,13,14,7,10,1,9,3,8,5,4,11,2,6,15,16,19,20,17,18/E:(2,3)/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;s9;;;s11s13s14;d8;s4s9;s5s11;s6;s15;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;-.8597,1.5079,0;7.0042,.9017,0;5.6735,2.3948,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;2.6085,-1.5114,0;7.0854,2.3136,0;2.6098,2.0028,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;6.0468,2.7274,0;5.3002,2.0621,0;5.3408,2.7681,0;3.0412,-1.7619,0;7.5601,2.1566,0;

Duplicates ChEBI182467

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182467.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	LJSWMDKKEBOERP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.8814
PSA	79.9
MR	74.4378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.44683
PM7_Total_Energy_ev	-3535.06879
PM7_Electronic_Energy_ev	-23964.91649
PM7_Dipole_Debye	4.1728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	286.08
PM7_COSMO_Volue_cubic_ang	315.28
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.7056015642972167
OPENEYE_Name	(2~{S})-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1c2c(c(c3c1OC(C3)C(C)(C)O)O)c(=O)cc(o2)C
Canonical_SMILES	Cc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C
InChI	1/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3
InChI_3D	1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:12,13,14,7,10,1,9,3,8,5,4,11,2,6,15,16,19,20,17,18/E:(2,3)/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;s9;;;s11s13s14;d8;s4s9;s5s11;s6;s15;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;-.8597,1.5079,0;7.0042,.9017,0;5.6735,2.3948,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;2.6085,-1.5114,0;7.0854,2.3136,0;2.6098,2.0028,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;6.0468,2.7274,0;5.3002,2.0621,0;5.3408,2.7681,0;3.0412,-1.7619,0;7.5601,2.1566,0;
Duplicates	ChEBI182467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182467.sdf