CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2908 (906)

Formula C₁₄H₁₀O₆

MW 274.23

InChIKey IFNAQIAMTNJLIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

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 0.38

logP 2.0716

PSA 100.13

MR 72.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.55719

PM7_Total_Energy_ev -3625.79129

PM7_Electronic_Energy_ev -22588.0754

PM7_Dipole_Debye 2.765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 267.28

PM7_COSMO_Volue_cubic_ang 285.6

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.2491587118855008

OPENEYE_Name 1,6,7-trihydroxy-3-methoxy-xanthen-9-one

SMILES c1c2c(cc(c1O)O)oc3cc(cc(c3c2=O)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O

InChI 1/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3

InChI_3D 1S/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3

AuxInfo 1/0/N:14,4,3,1,2,10,5,9,11,12,7,8,6,13,17,18,19,15,20,16/rA:30nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;;d13;s7s8;s9;s11;s12;s10s14;s1;s2;s3;s4;s14;s14;s14;s17;s18;s19;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;-.8638,-2.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;6.0813,-1.5062,0;.8679,1.5079,0;-.8653,-1.507,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;6.0821,1.0022,0;6.5146,-1.2566,0;.4349,1.7579,0;

Duplicates ChEBI2908

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2908.sdf

Formula	C₁₄H₁₀O₆
MW	274.23
InChIKey	IFNAQIAMTNJLIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
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	0.38
logP	2.0716
PSA	100.13
MR	72.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.55719
PM7_Total_Energy_ev	-3625.79129
PM7_Electronic_Energy_ev	-22588.0754
PM7_Dipole_Debye	2.765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	267.28
PM7_COSMO_Volue_cubic_ang	285.6
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.2491587118855008
OPENEYE_Name	1,6,7-trihydroxy-3-methoxy-xanthen-9-one
SMILES	c1c2c(cc(c1O)O)oc3cc(cc(c3c2=O)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O
InChI	1/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3
InChI_3D	1S/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3
AuxInfo	1/0/N:14,4,3,1,2,10,5,9,11,12,7,8,6,13,17,18,19,15,20,16/rA:30nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;;d13;s7s8;s9;s11;s12;s10s14;s1;s2;s3;s4;s14;s14;s14;s17;s18;s19;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;-.8638,-2.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;6.0813,-1.5062,0;.8679,1.5079,0;-.8653,-1.507,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;6.0821,1.0022,0;6.5146,-1.2566,0;.4349,1.7579,0;
Duplicates	ChEBI2908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2908.sdf