CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186765 (101257)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey BDPWAJXXQWRYNV-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 1.8

logP 3.6791

PSA 107.22

MR 97.1965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.43966

PM7_Total_Energy_ev -4497.64877

PM7_Electronic_Energy_ev -34354.06816

PM7_Dipole_Debye 3.25141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 356.32

PM7_COSMO_Volue_cubic_ang 409.45

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.8682561742914268

OPENEYE_Name (2~{S})-2-(3,4-dihydroxyphenyl)-6-(1,1-dimethylallyl)-5,7-dihydroxy-chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(c(c3O)C(C=C)(C)C)O)O2)O)O

Canonical_SMILES C=CC(c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)(C)C

InChI 1/C20H20O6/c1-4-20(2,3)18-14(24)9-16-17(19(18)25)13(23)8-15(26-16)10-5-6-11(21)12(22)7-10/h4-7,9,15,21-22,24-25H,1,8H2,2-3H3

InChI_3D 1S/C20H20O6/c1-4-20(2,3)18-14(24)9-16-17(19(18)25)13(23)8-15(26-16)10-5-6-11(21)12(22)7-10/h4-7,9,15,21-22,24-25H,1,8H2,2-3H3/t15-/m0/s1

AuxInfo 1/0/N:14,18,19,15,1,2,3,16,4,6,9,10,13,11,17,8,5,7,12,20,23,24,21,25,26,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s2;s3d9;s4d7;d5s7;s5;;d14;s13;s6s16;;;s7s15s18s19;d13;s8s17;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;s26;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.3666,.3641,0;-.3641,-1.3666,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-1.5182,1.8762,0;.8671,-2.2478,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-2.1618,-2.2531,0;-1.2958,-2.2519,0;-2.164,-.7531,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.5197,2.3762,0;1.3,-2.498,0;

Duplicates ChEBI186765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186765.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	BDPWAJXXQWRYNV-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	1.8
logP	3.6791
PSA	107.22
MR	97.1965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.43966
PM7_Total_Energy_ev	-4497.64877
PM7_Electronic_Energy_ev	-34354.06816
PM7_Dipole_Debye	3.25141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	356.32
PM7_COSMO_Volue_cubic_ang	409.45
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.8682561742914268
OPENEYE_Name	(2~{S})-2-(3,4-dihydroxyphenyl)-6-(1,1-dimethylallyl)-5,7-dihydroxy-chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(c(c3O)C(C=C)(C)C)O)O2)O)O
Canonical_SMILES	C=CC(c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)(C)C
InChI	1/C20H20O6/c1-4-20(2,3)18-14(24)9-16-17(19(18)25)13(23)8-15(26-16)10-5-6-11(21)12(22)7-10/h4-7,9,15,21-22,24-25H,1,8H2,2-3H3
InChI_3D	1S/C20H20O6/c1-4-20(2,3)18-14(24)9-16-17(19(18)25)13(23)8-15(26-16)10-5-6-11(21)12(22)7-10/h4-7,9,15,21-22,24-25H,1,8H2,2-3H3/t15-/m0/s1
AuxInfo	1/0/N:14,18,19,15,1,2,3,16,4,6,9,10,13,11,17,8,5,7,12,20,23,24,21,25,26,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s2;s3d9;s4d7;d5s7;s5;;d14;s13;s6s16;;;s7s15s18s19;d13;s8s17;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;s26;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.3666,.3641,0;-.3641,-1.3666,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-1.5182,1.8762,0;.8671,-2.2478,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-2.1618,-2.2531,0;-1.2958,-2.2519,0;-2.164,-.7531,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.5197,2.3762,0;1.3,-2.498,0;
Duplicates	ChEBI186765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186765.sdf