CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8179 (3649)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey PBILBHLAPJTJOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.5606

PSA 75.99

MR 75.5985

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.34847

PM7_Total_Energy_ev -3630.14811

PM7_Electronic_Energy_ev -24047.76047

PM7_Dipole_Debye 4.34065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 293.91

PM7_COSMO_Volue_cubic_ang 317.9

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.9403662386800646

OPENEYE_Name (3~{R})-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one

SMILES c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(c(c3)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]1OC(=O)c2c(C1)cccc2O

InChI 1/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3

InChI_3D 1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:16,1,2,4,3,5,6,14,8,9,10,12,11,15,7,13,19,20,17,21,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;s7;s9;s8s14;;d13;s13s15;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:;.868,-.4978,0;4.8068,1.1063,0;0,1.0057,0;5.7912,1.2821,0;5.1068,-.6027,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;.868,1.5138,0;6.4368,.5116,0;6.0978,-.4347,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;7.7612,1.6278,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;6.7401,-1.2012,0;7.4212,.6874,0;-.4327,-.2506,0;.8677,-.9978,0;4.4857,1.4896,0;-.4338,1.2544,0;5.9619,1.7521,0;4.9341,-1.0719,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.2909,1.7978,0;8.2314,1.4578,0;7.9311,2.098,0;.4345,2.7636,0;7.2325,-1.1148,0;

Duplicates ChEBI8179

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8179.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	PBILBHLAPJTJOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.5606
PSA	75.99
MR	75.5985
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.34847
PM7_Total_Energy_ev	-3630.14811
PM7_Electronic_Energy_ev	-24047.76047
PM7_Dipole_Debye	4.34065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	293.91
PM7_COSMO_Volue_cubic_ang	317.9
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.9403662386800646
OPENEYE_Name	(3~{R})-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(c(c3)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]1OC(=O)c2c(C1)cccc2O
InChI	1/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:16,1,2,4,3,5,6,14,8,9,10,12,11,15,7,13,19,20,17,21,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;s7;s9;s8s14;;d13;s13s15;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:;.868,-.4978,0;4.8068,1.1063,0;0,1.0057,0;5.7912,1.2821,0;5.1068,-.6027,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;.868,1.5138,0;6.4368,.5116,0;6.0978,-.4347,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;7.7612,1.6278,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;6.7401,-1.2012,0;7.4212,.6874,0;-.4327,-.2506,0;.8677,-.9978,0;4.4857,1.4896,0;-.4338,1.2544,0;5.9619,1.7521,0;4.9341,-1.0719,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.2909,1.7978,0;8.2314,1.4578,0;7.9311,2.098,0;.4345,2.7636,0;7.2325,-1.1148,0;
Duplicates	ChEBI8179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8179.sdf