CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3008 (972)

Formula C₁₄H₁₀O₆

MW 274.23

InChIKey JDIORNFCMMYMLF-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 0.16

logP 2.0716

PSA 100.13

MR 72.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.54693

PM7_Total_Energy_ev -3625.90182

PM7_Electronic_Energy_ev -23030.83851

PM7_Dipole_Debye 4.95468

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 263.28

PM7_COSMO_Volue_cubic_ang 280.42

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 3.371267619723764

OPENEYE_Name 1,5,8-trihydroxy-3-methoxy-xanthen-9-one

SMILES c1cc(c2c(c1O)c(=O)c3c(o2)cc(cc3O)OC)O

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O

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

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

AuxInfo 1/0/N:14,1,2,4,3,11,9,10,12,7,5,6,13,8,17,18,19,15,20,16/rA:30nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;;d3s5;s6;s1d6;s2d8;s3d4;s4d5;s5s6;;d13;s7s8;s9;s10;s12;s11s14;s1;s2;s3;s4;s14;s14;s14;s17;s18;s19;/rC:;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;6.9479,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;.4349,1.7579,0;1.3005,-2.7534,0;3.9063,1.7586,0;

Duplicates ChEBI3008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3008.sdf

Formula	C₁₄H₁₀O₆
MW	274.23
InChIKey	JDIORNFCMMYMLF-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	0.16
logP	2.0716
PSA	100.13
MR	72.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.54693
PM7_Total_Energy_ev	-3625.90182
PM7_Electronic_Energy_ev	-23030.83851
PM7_Dipole_Debye	4.95468
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	263.28
PM7_COSMO_Volue_cubic_ang	280.42
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	3.371267619723764
OPENEYE_Name	1,5,8-trihydroxy-3-methoxy-xanthen-9-one
SMILES	c1cc(c2c(c1O)c(=O)c3c(o2)cc(cc3O)OC)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O
InChI	1/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
InChI_3D	1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
AuxInfo	1/0/N:14,1,2,4,3,11,9,10,12,7,5,6,13,8,17,18,19,15,20,16/rA:30nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;;d3s5;s6;s1d6;s2d8;s3d4;s4d5;s5s6;;d13;s7s8;s9;s10;s12;s11s14;s1;s2;s3;s4;s14;s14;s14;s17;s18;s19;/rC:;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;6.9479,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8679,1.5079,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;.4349,1.7579,0;1.3005,-2.7534,0;3.9063,1.7586,0;
Duplicates	ChEBI3008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3008.sdf