CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186228 (100775)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey WWUVLNPEWUTCEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 3.7242

PSA 107.22

MR 97.3135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.55181

PM7_Total_Energy_ev -4498.14448

PM7_Electronic_Energy_ev -34294.01144

PM7_Dipole_Debye 1.45249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 365.41

PM7_COSMO_Volue_cubic_ang 414.26

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.0120880495199596

OPENEYE_Name (2~{S})-5,7,8-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)O)O2)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O)C

InChI 1/C20H20O6/c1-10(2)3-4-11-7-12(5-6-13(11)21)17-9-15(23)18-14(22)8-16(24)19(25)20(18)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3

InChI_3D 1S/C20H20O6/c1-10(2)3-4-11-7-12(5-6-13(11)21)17-9-15(23)18-14(22)8-16(24)19(25)20(18)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:18,19,14,20,1,2,3,4,16,15,7,6,9,10,13,11,17,5,12,8,23,24,21,25,26,22/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d5;s2d7;d4s5;s4;s8d11;s5;;d14;s13;s6s16;s15;s15;s7s14;d13;s8s17;s9;s10;s11;s12;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.8077,2.1103,0;5.1541,3.054,0;3.179,2.7081,0;;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.1659,5.635,0;2.992,6.6198,0;3.4761,-.0036,0;3.4774,1.0034,0;3.7579,7.2628,0;2.0522,6.9616,0;2.4001,4.992,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;5.1275,1.726,0;5.6469,3.138,0;2.6865,2.6219,0;-.4327,-.2506,0;3.6358,5.4641,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.0794,6.8798,0;3.4364,7.6457,0;4.1408,7.5843,0;2.2231,7.4314,0;1.8813,6.4917,0;1.5823,7.1324,0;2.0786,5.375,0;2.0171,4.6705,0;5.3518,4.8538,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI186228

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186228.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	WWUVLNPEWUTCEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	3.7242
PSA	107.22
MR	97.3135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.55181
PM7_Total_Energy_ev	-4498.14448
PM7_Electronic_Energy_ev	-34294.01144
PM7_Dipole_Debye	1.45249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	365.41
PM7_COSMO_Volue_cubic_ang	414.26
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.0120880495199596
OPENEYE_Name	(2~{S})-5,7,8-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)O)O2)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O)C
InChI	1/C20H20O6/c1-10(2)3-4-11-7-12(5-6-13(11)21)17-9-15(23)18-14(22)8-16(24)19(25)20(18)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3
InChI_3D	1S/C20H20O6/c1-10(2)3-4-11-7-12(5-6-13(11)21)17-9-15(23)18-14(22)8-16(24)19(25)20(18)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:18,19,14,20,1,2,3,4,16,15,7,6,9,10,13,11,17,5,12,8,23,24,21,25,26,22/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d5;s2d7;d4s5;s4;s8d11;s5;;d14;s13;s6s16;s15;s15;s7s14;d13;s8s17;s9;s10;s11;s12;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.8077,2.1103,0;5.1541,3.054,0;3.179,2.7081,0;;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.1659,5.635,0;2.992,6.6198,0;3.4761,-.0036,0;3.4774,1.0034,0;3.7579,7.2628,0;2.0522,6.9616,0;2.4001,4.992,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;5.1275,1.726,0;5.6469,3.138,0;2.6865,2.6219,0;-.4327,-.2506,0;3.6358,5.4641,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.0794,6.8798,0;3.4364,7.6457,0;4.1408,7.5843,0;2.2231,7.4314,0;1.8813,6.4917,0;1.5823,7.1324,0;2.0786,5.375,0;2.0171,4.6705,0;5.3518,4.8538,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI186228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186228.sdf