CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6785 (3052)

Formula C₁₄H₁₀O₅

MW 258.23

InChIKey IQIGECASJMDDMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.366

PSA 79.9

MR 70.528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.59706

PM7_Total_Energy_ev -3330.38366

PM7_Electronic_Energy_ev -20763.9299

PM7_Dipole_Debye 5.40148

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 257.57

PM7_COSMO_Volue_cubic_ang 275.48

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.28134126984127

OPENEYE_Name 1,5-dihydroxy-3-methoxy-xanthen-9-one

SMILES c1cc2c(c(c1)O)oc3cc(cc(c3c2=O)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O

InChI 1/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3

InChI_3D 1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3

AuxInfo 1/0/N:14,1,2,3,5,4,11,6,10,12,8,7,13,9,17,18,15,19,16/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;s2;;d4s7;d6;d3s9;s4d5;s5d7;s6s7;;d13;s8s9;s10;s12;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s17;s18;/rC:;.8679,.5079,0;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;6.0803,-2.5062,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;1.3005,-2.7534,0;3.9063,1.7586,0;

Duplicates ChEBI6785

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6785.sdf

Formula	C₁₄H₁₀O₅
MW	258.23
InChIKey	IQIGECASJMDDMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.366
PSA	79.9
MR	70.528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.59706
PM7_Total_Energy_ev	-3330.38366
PM7_Electronic_Energy_ev	-20763.9299
PM7_Dipole_Debye	5.40148
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	257.57
PM7_COSMO_Volue_cubic_ang	275.48
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.28134126984127
OPENEYE_Name	1,5-dihydroxy-3-methoxy-xanthen-9-one
SMILES	c1cc2c(c(c1)O)oc3cc(cc(c3c2=O)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O
InChI	1/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3
InChI_3D	1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3
AuxInfo	1/0/N:14,1,2,3,5,4,11,6,10,12,8,7,13,9,17,18,15,19,16/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;s2;;d4s7;d6;d3s9;s4d5;s5d7;s6s7;;d13;s8s9;s10;s12;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s17;s18;/rC:;.8679,.5079,0;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;6.0803,-2.5062,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8676,-2.5033,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;1.3005,-2.7534,0;3.9063,1.7586,0;
Duplicates	ChEBI6785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6785.sdf