CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190932 (104802)

Formula C₁₃H₁₆O₄

MW 236.27

InChIKey BPIMOIWHAHUBPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.3169

PSA 55.76

MR 64.1095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.04236

PM7_Total_Energy_ev -2993.94089

PM7_Electronic_Energy_ev -19666.62177

PM7_Dipole_Debye 2.73364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 255.39

PM7_COSMO_Volue_cubic_ang 282.72

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.6722862310648883

OPENEYE_Name (2~{R})-8-ethyl-7-hydroxy-5-methoxy-2-methyl-chroman-4-one

SMILES c1c(c2c(c(c1O)CC)OC(CC2=O)C)OC

Canonical_SMILES CCc1c(O)cc(c2c1O[C@H](C)CC2=O)OC

InChI 1/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3

InChI_3D 1S/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:11,10,12,13,8,1,9,3,6,7,5,2,4,16,14,17,15/rA:33cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d2s3;d1s2;s1d3;s2;s7;s8;s9;;;s3s11;d7;s4s9;s6;s5s12;s1;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;/rC:;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;.8673,3.5138,0;.0012,-1.9973,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;.3673,3.5136,0;1.3673,3.514,0;.8671,4.0138,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;.3676,2.5136,0;1.3676,2.514,0;-1.2998,1.2518,0;

Duplicates ChEBI190932

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190932.sdf

Formula	C₁₃H₁₆O₄
MW	236.27
InChIKey	BPIMOIWHAHUBPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.3169
PSA	55.76
MR	64.1095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.04236
PM7_Total_Energy_ev	-2993.94089
PM7_Electronic_Energy_ev	-19666.62177
PM7_Dipole_Debye	2.73364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	255.39
PM7_COSMO_Volue_cubic_ang	282.72
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.6722862310648883
OPENEYE_Name	(2~{R})-8-ethyl-7-hydroxy-5-methoxy-2-methyl-chroman-4-one
SMILES	c1c(c2c(c(c1O)CC)OC(CC2=O)C)OC
Canonical_SMILES	CCc1c(O)cc(c2c1O[C@H](C)CC2=O)OC
InChI	1/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3
InChI_3D	1S/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:11,10,12,13,8,1,9,3,6,7,5,2,4,16,14,17,15/rA:33cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d2s3;d1s2;s1d3;s2;s7;s8;s9;;;s3s11;d7;s4s9;s6;s5s12;s1;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;/rC:;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;.8673,3.5138,0;.0012,-1.9973,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;.3673,3.5136,0;1.3673,3.514,0;.8671,4.0138,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;.3676,2.5136,0;1.3676,2.514,0;-1.2998,1.2518,0;
Duplicates	ChEBI190932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190932.sdf