CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6079_t0 (2668)

Formula C₁₈H₁₄O₆

MW 326.3

InChIKey UCLUVPCGXYTYEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.2472

PSA 100.13

MR 90.18

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.76332

PM7_Total_Energy_ev -4171.26143

PM7_Electronic_Energy_ev -29716.9941

PM7_Dipole_Debye 2.14081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 313.65

PM7_COSMO_Volue_cubic_ang 349.46

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.157289527720739

OPENEYE_Name 5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one

SMILES c1cc(c(c2c1c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)O)O

Canonical_SMILES Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C

InChI 1/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3

InChI_3D 1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3

AuxInfo 1/0/N:17,18,1,2,13,14,3,5,4,10,7,8,6,11,15,12,9,16,22,23,19,24,20,21/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;;;d3s5;s3d6;d4;s2;d5s6;s9d10;s5;d13;s4s6;s14;s16;s16;d15;s8s9;s7s16;s10;s11;s12;s1;s2;s3;s13;s14;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:.8679,-.4978,0;;4.3415,1.5149,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7358,1.0056,0;0,1.0056,0;4.3422,-.5012,0;.8679,1.5134,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;6.958,.9998,0;7.5668,2.6405,0;8.6797,.6863,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8675,1.5031,0;4.3423,-1.5012,0;.8679,2.5134,0;.8677,-.9978,0;-.4327,-.2506,0;4.3406,2.0149,0;6.0733,-1.0057,0;7.3845,-.2613,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;-1.2998,1.2518,0;4.7754,-1.7511,0;.4349,2.7634,0;

Duplicates ChEBI6079_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6079_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6079_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6079_t0.sdf

Formula	C₁₈H₁₄O₆
MW	326.3
InChIKey	UCLUVPCGXYTYEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.2472
PSA	100.13
MR	90.18
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.76332
PM7_Total_Energy_ev	-4171.26143
PM7_Electronic_Energy_ev	-29716.9941
PM7_Dipole_Debye	2.14081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	313.65
PM7_COSMO_Volue_cubic_ang	349.46
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.157289527720739
OPENEYE_Name	5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
SMILES	c1cc(c(c2c1c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)O)O
Canonical_SMILES	Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C
InChI	1/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3
InChI_3D	1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3
AuxInfo	1/0/N:17,18,1,2,13,14,3,5,4,10,7,8,6,11,15,12,9,16,22,23,19,24,20,21/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;;;d3s5;s3d6;d4;s2;d5s6;s9d10;s5;d13;s4s6;s14;s16;s16;d15;s8s9;s7s16;s10;s11;s12;s1;s2;s3;s13;s14;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:.8679,-.4978,0;;4.3415,1.5149,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7358,1.0056,0;0,1.0056,0;4.3422,-.5012,0;.8679,1.5134,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;6.958,.9998,0;7.5668,2.6405,0;8.6797,.6863,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8675,1.5031,0;4.3423,-1.5012,0;.8679,2.5134,0;.8677,-.9978,0;-.4327,-.2506,0;4.3406,2.0149,0;6.0733,-1.0057,0;7.3845,-.2613,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;-1.2998,1.2518,0;4.7754,-1.7511,0;.4349,2.7634,0;
Duplicates	ChEBI6079_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6079_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6079_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6079_t0.sdf